ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

33445162

Analogs

6399770

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-bromo-5-methoxy-4-propoxy-phenyl)-N-(1,2,4-triazol-4-yl)methanimine 1-(3-bromo-5-methoxy-4-propoxy-p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.35	8.63	-15.64	0	6	0	62	339.193	6	↓ MOL2 SDF SMILES Flexibase

17991144

Analogs

5368958
5374910

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3,5-bis[(1S)-1-methoxyethyl]-1,2,4-triazol-4-yl]-1-(4-chlorophenyl)methanimine N-[3,5-bis[(1S)-1-methoxyethyl]-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.42	7.49	-15.89	0	6	0	62	322.796	6	↓ MOL2 SDF SMILES Flexibase

17994915

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(C-methyl-N-(1,2,4-triazol-4-yl)carbonimidoyl)phenol 4-(C-methyl-N-(1,2,4-triazol-4-y…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.86	4.74	-12.52	1	5	0	63	202.217	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.86	5.04	-11.78	1	5	0	63	202.217	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	5.86	-42.56	0	5	-1	66	201.209	2	↓ MOL2 SDF SMILES Flexibase

36115615

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-(3-butyl-5-sulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-methoxy-6-nitro-phenol 4-[(E)-(3-butyl-5-sulfanyl-1,2,4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.79	8.48	-52.79	1	9	-1	118	350.38	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	9.54	-97.85	0	9	-2	121	349.372	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	9.22	-49.27	1	9	-1	124	350.38	7	↓ MOL2 SDF SMILES Flexibase

36157510

Analogs

6180844
34704070

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-6-nitro-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenol 2-methoxy-6-nitro-4-[(E)-1,2,4-t…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.35	6.48	-19.19	1	9	0	118	263.213	4	↓ MOL2 SDF SMILES Flexibase

56687077

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(Z)-(4-ethoxyphenyl)methyleneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thiol 4-[(Z)-(4-ethoxyphenyl)methylene…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.04	6.7	-46.79	0	5	-1	52	315.3	5	↓ MOL2 SDF SMILES Flexibase

56695999

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(Z)-[4-(difluoromethoxy)phenyl]methyleneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thiol 4-[(Z)-[4-(difluoromethoxy)pheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.22	6.05	-52.57	0	5	-1	52	337.253	5	↓ MOL2 SDF SMILES Flexibase

1383707

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(1,2,4-triazol-4-yliminomethyl)benzonitrile 4-(1,2,4-triazol-4-yliminomethyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.65	8.36	-14.38	0	5	0	67	197.201	2	↓ MOL2 SDF SMILES Flexibase

1789207

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-(3-ethoxy-4-propoxy-benzylidene)-(1,2,4-triazol-4-yl)amine (E)-(3-ethoxy-4-propoxy-benzylid…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.80	4	-12.37	0	6	0	61	274.324	7	↓ MOL2 SDF SMILES Flexibase

1789209

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-(4-butoxy-3-ethoxy-benzylidene)-(1,2,4-triazol-4-yl)amine (E)-(4-butoxy-3-ethoxy-benzylide…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.35	4.12	-12.31	0	6	0	61	288.351	8	↓ MOL2 SDF SMILES Flexibase

2091714

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(allyloxy)-2-methoxybenzylidene]-N-(4H-1,2,4-triazol-4-yl)amine N-[4-(allyloxy)-2-methoxybenzyli…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.58	4.34	-12.8	0	6	0	61	258.281	6	↓ MOL2 SDF SMILES Flexibase

2091781

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: {2-methoxy-4-[(4H-1,2,4-triazol-4-ylimino)methyl]phenoxy}acetonitrile {2-methoxy-4-[(4H-1,2,4-triazol-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.33	5	-18.79	0	7	0	85	257.253	5	↓ MOL2 SDF SMILES Flexibase

2788810

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-3-[(E)-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]iminomethyl]phenol 4-bromo-3-[(E)-[3-(difluoromethy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.71	1.15	-13.29	1	5	0	63	363.187	4	↓ MOL2 SDF SMILES Flexibase

2788861

Analogs

2789506
4293643
12198984
2544713

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(4-fluorophenyl)-methanimine N-[3-(difluoromethyl)-5-methylsu…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.62	4.35	-9.58	0	4	0	43	286.282	4	↓ MOL2 SDF SMILES Flexibase

2788892

Analogs

2789478

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-(2-bromo-5-hydroxy-benzylidene)amino]-5-(difluoromethyl)-1,2,4-triazole-3-thiolate 4-[(E)-(2-bromo-5-hydroxy-benzyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.51	6.03	-48.28	1	5	-1	63	348.152	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	6.79	-89.37	0	5	-2	66	347.144	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.78	5.06	-9.72	2	5	0	66	349.16	3	↓ MOL2 SDF SMILES Flexibase

2789460

Analogs

12198984
13961060

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-(2-chloro-6-fluoro-benzylidene)-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]amine (E)-(2-chloro-6-fluoro-benzylide…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.20	4.18	-12.85	0	4	0	43	320.727	4	↓ MOL2 SDF SMILES Flexibase

2789471

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-(2,4-dichlorobenzylidene)-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]amine (E)-(2,4-dichlorobenzylidene)-[3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.74	3.47	-10.47	0	4	0	43	337.182	4	↓ MOL2 SDF SMILES Flexibase

2789478

Analogs

2789812
2788892

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-(2-bromo-5-hydroxy-benzylidene)amino]-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate 4-[(E)-(2-bromo-5-hydroxy-benzyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.87	6.06	-42.89	1	5	-1	63	366.142	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	6.82	-84.58	0	5	-2	66	365.134	3	↓ MOL2 SDF SMILES Flexibase

2789502

Analogs

2789532

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]iminomethyl]-2,6-dimethoxy-phenol 4-[(E)-[3-(difluoromethyl)-5-(me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.81	2.33	-12.74	1	7	0	81	344.343	6	↓ MOL2 SDF SMILES Flexibase

2789506

Analogs

2790119
2788861

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]-(3-fluorobenzylidene)amine (E)-[3-(difluoromethyl)-5-(methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.60	4.35	-11.4	0	4	0	43	286.282	4	↓ MOL2 SDF SMILES Flexibase

2789509

Analogs

12198984

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]-(2-fluorobenzylidene)amine (E)-[3-(difluoromethyl)-5-(methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.57	4.24	-12.1	0	4	0	43	286.282	4	↓ MOL2 SDF SMILES Flexibase

2789513

Analogs

4293643
2544713

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(difluoromethyl)-4-[(E)-(4-fluorobenzylidene)amino]-1,2,4-triazole-3-thiolate 5-(difluoromethyl)-4-[(E)-(4-flu…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.42	8.09	-45.32	0	4	-1	43	271.247	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.69	7.33	-8.31	1	4	0	46	272.255	3	↓ MOL2 SDF SMILES Flexibase

2789532

Analogs

2789906
2791092
2789502

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]-(3,4,5-trimethoxybenzylidene)amine (E)-[3-(difluoromethyl)-5-(methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.09	4.4	-12.56	0	7	0	70	358.37	7	↓ MOL2 SDF SMILES Flexibase

2789554

Analogs

2789679
2790119
2791092
36611363
36611411

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]iminomethyl]phenol 4-[(E)-[3-(difluoromethyl)-5-(me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.98	1.65	-10.91	1	5	0	63	284.291	4	↓ MOL2 SDF SMILES Flexibase

2789561

Analogs

2789882
2790055

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxym (E)-[3-(difluoromethyl)-5-(methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.61	10.08	-14.8	0	6	0	62	442.385	10	↓ MOL2 SDF SMILES Flexibase

2789613

Analogs

7012760

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyleneamino]-1,2,4-triazole-3-thiol 4-[[3-(1,1,2,2-tetrafluoroethoxy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.84	4.3	-13.46	0	5	0	52	320.271	5	↓ MOL2 SDF SMILES Flexibase

2789644

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-(2-chloro-6-fluoro-benzylidene)amino]-5-(difluoromethyl)-1,2,4-triazole-3-thiolate 4-[(E)-(2-chloro-6-fluoro-benzyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.00	8.76	-49.83	0	4	-1	43	305.692	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.27	7.93	-10.97	1	4	0	46	306.7	3	↓ MOL2 SDF SMILES Flexibase

2789672

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-[3-[chloro(difluoro)methyl]-5-mercapto-1,2,4-triazol-4-yl]iminomethyl]phenol 4-[(E)-[3-[chloro(difluoro)methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.44	5.09	-8.92	1	5	0	63	304.709	3	↓ MOL2 SDF SMILES Flexibase

2789679

Analogs

2791607
6863160
2789554

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[4-(difluoromethoxy)benzylidene]-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]amine (E)-[4-(difluoromethoxy)benzylid…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.07	4.63	-12.5	0	5	0	52	334.298	6	↓ MOL2 SDF SMILES Flexibase

2789717

Analogs

12112569

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(E)-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]iminomethyl]phenyl]-dimethyl-amine [4-[(E)-[3-(difluoromethyl)-5-(m…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.56	3.63	-10.3	0	5	0	46	311.361	5	↓ MOL2 SDF SMILES Flexibase

2789722

Analogs

27028528

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-(2,4-dichlorobenzylidene)amino]-5-(difluoromethyl)-1,2,4-triazole-3-thiolate 4-[(E)-(2,4-dichlorobenzylidene)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.54	9.23	-47.02	0	4	-1	43	322.147	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.81	8.36	-7.8	1	4	0	46	323.155	3	↓ MOL2 SDF SMILES Flexibase

2789734

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(difluoromethyl)-4-[(E)-(3-fluorobenzylidene)amino]-1,2,4-triazole-3-thiolate 5-(difluoromethyl)-4-[(E)-(3-flu…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.39	8.09	-48.8	0	4	-1	43	271.247	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	7.34	-9.04	1	4	0	46	272.255	3	↓ MOL2 SDF SMILES Flexibase

2789746

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(difluoromethyl)-4-[(E)-(2-fluorobenzylidene)amino]-1,2,4-triazole-3-thiolate 5-(difluoromethyl)-4-[(E)-(2-flu…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.37	8.19	-52.25	0	4	-1	43	271.247	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.64	7.43	-10.06	1	4	0	46	272.255	3	↓ MOL2 SDF SMILES Flexibase

2789765

Analogs

2789981
2791092

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]-(2,5-dimethoxybenzylidene)amine (E)-[3-(difluoromethyl)-5-(methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.50	3.91	-11.63	0	6	0	61	328.344	6	↓ MOL2 SDF SMILES Flexibase

2789819

Analogs

565097

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-[3-(difluoromethyl)-5-mercapto-1,2,4-triazol-4-yl]iminomethyl]phenol 4-[(E)-[3-(difluoromethyl)-5-mer…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.77	1.02	-10.51	1	5	0	63	270.264	3	↓ MOL2 SDF SMILES Flexibase

2789850

Analogs

2790119
2791092

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(E)-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]iminomethyl]phenol 3-[(E)-[3-(difluoromethyl)-5-(me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.95	1.64	-10.25	1	5	0	63	284.291	4	↓ MOL2 SDF SMILES Flexibase

2789882

Analogs

2789561

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(difluoromethyl)-4-[(E)-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)benzylidene]amino]-1,2,4-tr 5-(difluoromethyl)-4-[(E)-[4-met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.40	9.73	-53.61	0	6	-1	62	427.35	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	8.84	-12.35	1	6	0	64	428.358	9	↓ MOL2 SDF SMILES Flexibase

2789906

Analogs

2790207
8470969
8470973
12125532
2789532

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[4-(difluoromethoxy)-3-methoxy-benzylidene]-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-y (E)-[4-(difluoromethoxy)-3-metho…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.66	4.87	-13.01	0	6	0	61	364.324	7	↓ MOL2 SDF SMILES Flexibase

2789981

Analogs

2790164
2790960
2789765

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[2-(difluoromethoxy)benzylidene]-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]amine (E)-[2-(difluoromethoxy)benzylid…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	4.81	-12.26	0	5	0	52	334.298	6	↓ MOL2 SDF SMILES Flexibase

2790055

Analogs

2790158
2792383
2789561

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl (E)-[3-(difluoromethyl)-5-(methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.32	5.31	-12.41	0	6	0	61	410.368	9	↓ MOL2 SDF SMILES Flexibase

2790079

Analogs

12125550
36611869

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]-(4-nitrobenzylidene)amine (E)-[3-(difluoromethyl)-5-(methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.42	4.13	-12.9	0	7	0	88	313.289	5	↓ MOL2 SDF SMILES Flexibase

2790089

Analogs

6863160

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-[4-(difluoromethoxy)benzylidene]amino]-5-(difluoromethyl)-1,2,4-triazole-3-thiolate 4-[(E)-[4-(difluoromethoxy)benzy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.87	7.61	-50.02	0	5	-1	52	319.263	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.14	6.85	-10.8	1	5	0	55	320.271	5	↓ MOL2 SDF SMILES Flexibase

2790098

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(difluoromethyl)-4-[(E)-[3-(1,1,2,2-tetrafluoroethoxy)benzylidene]amino]-1,2,4-triazole-3-thiolate 5-(difluoromethyl)-4-[(E)-[3-(1,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.48	8.75	-46.23	0	5	-1	52	369.27	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.76	8	-10.65	1	5	0	55	370.278	6	↓ MOL2 SDF SMILES Flexibase

2790119

Analogs

2790265
12198984
2789554
2789850
2789506

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]-(4-methylbenzylidene)amine (E)-[3-(difluoromethyl)-5-(methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.91	3.93	-9.35	0	4	0	43	282.319	4	↓ MOL2 SDF SMILES Flexibase

2790133

Analogs

453425
453423

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(difluoromethyl)-4-[(E)-salicylideneamino]-1,2,4-triazole-3-thiolate 5-(difluoromethyl)-4-[(E)-salicy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.19	5.53	-50.59	1	5	-1	63	269.256	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	6.31	-110.46	0	5	-2	66	268.248	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.47	4.78	-10.31	2	5	0	66	270.264	3	↓ MOL2 SDF SMILES Flexibase

2790154

Analogs

2808635
5522924
5661790
565097
565103

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(E)-[3-(difluoromethyl)-5-mercapto-1,2,4-triazol-4-yl]iminomethyl]phenol 3-[(E)-[3-(difluoromethyl)-5-mer…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.75	1	-10.01	1	5	0	63	270.264	3	↓ MOL2 SDF SMILES Flexibase

2790158

Analogs

2790296
2790338
2790375
2791202
2791451

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]-[4-methoxy-3-(methoxymethyl)benzylidene]a (E)-[3-(difluoromethyl)-5-(methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.40	3.47	-10.24	0	6	0	61	342.371	7	↓ MOL2 SDF SMILES Flexibase

2790164

Analogs

2789981

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]-(2,4-dimethoxybenzylidene)amine (E)-[3-(difluoromethyl)-5-(methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.50	3.94	-12.5	0	6	0	61	328.344	6	↓ MOL2 SDF SMILES Flexibase

2790171

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-(3,5-dimethyl-1,2,4-triazol-4-yl)-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)benzylidene]ami (E)-(3,5-dimethyl-1,2,4-triazol-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.22	5.77	-14.1	0	6	0	61	374.338	8	↓ MOL2 SDF SMILES Flexibase

2790207

Analogs

2791020
2791092
12125532
36611396
36611486

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-[3-(difluoromethyl)-5-(methylthio)-1,2,4-triazol-4-yl]-veratrylidene-amine (E)-[3-(difluoromethyl)-5-(methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.10	3.88	-11.9	0	6	0	61	328.344	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 13465
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 13465 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=13465&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "13465"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations