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

6729612

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-cyanophenyl)-5-methyl-1-phenyl-triazole-4-carboxamide N-(2-cyanophenyl)-5-methyl-1-phe…

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	2.43	-12.05	1	6	0	83	303.325	3	↓ MOL2 SDF SMILES Flexibase

6730190

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-cyanophenyl)-1-(4-fluorophenyl)-5-methyl-triazole-4-carboxamide N-(2-cyanophenyl)-1-(4-fluorophe…

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	3.17	-11.06	1	6	0	83	321.315	3	↓ MOL2 SDF SMILES Flexibase

32955283

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(isobutylcarbamoyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide N-[2-(isobutylcarbamoyl)phenyl]-…

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)	3.58	8.38	-20.82	2	7	0	89	431.418	7	↓ MOL2 SDF SMILES Flexibase

51482198

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-chlorophenyl)-N-[3-(hydroxymethyl)phenyl]triazole-4-carboxamide 1-(2-chlorophenyl)-N-[3-(hydroxy…

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)	2.41	4.09	-14.05	2	6	0	80	328.759	4	↓ MOL2 SDF SMILES Flexibase

51482551

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(hydroxymethyl)phenyl]-5-methyl-1-(p-tolyl)triazole-4-carboxamide N-[3-(hydroxymethyl)phenyl]-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)	2.24	4.66	-10.68	2	6	0	80	322.368	4	↓ MOL2 SDF SMILES Flexibase

51482554

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-chlorophenyl)-N-[3-(hydroxymethyl)phenyl]-5-methyl-triazole-4-carboxamide 1-(3-chlorophenyl)-N-[3-(hydroxy…

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	4.5	-12.36	2	6	0	80	342.786	4	↓ MOL2 SDF SMILES Flexibase

51482560

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-bromophenyl)-N-[3-(hydroxymethyl)phenyl]-5-methyl-triazole-4-carboxamide 1-(3-bromophenyl)-N-[3-(hydroxym…

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	4.6	-12.33	2	6	0	80	387.237	4	↓ MOL2 SDF SMILES Flexibase

20890929

Analogs

31873573
31873576
31875088

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide 1-(4-methoxyphenyl)-N-[4-(triflu…

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)	3.28	5.29	-10.49	1	7	0	78	378.31	6	↓ MOL2 SDF SMILES Flexibase

20890936

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-methoxyphenyl)-N-(3-methylsulfanylphenyl)triazole-4-carboxamide 1-(4-methoxyphenyl)-N-(3-methyls…

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)	2.72	6.54	-12.55	1	6	0	69	340.408	5	↓ MOL2 SDF SMILES Flexibase

20890951

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-methoxyphenyl)-N-[2-(trifluoromethoxy)phenyl]triazole-4-carboxamide 1-(4-methoxyphenyl)-N-[2-(triflu…

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)	3.24	5.44	-9.37	1	7	0	78	378.31	6	↓ MOL2 SDF SMILES Flexibase

36636041

Analogs

40179207
40179212
40179220
40179221
40179223

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dichlorophenyl)-5-(methoxymethyl)-1-phenyl-triazole-4-carboxamide N-(3,4-dichlorophenyl)-5-(methox…

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)	3.73	6.88	-9.6	1	6	0	69	377.231	5	↓ MOL2 SDF SMILES Flexibase

36636042

Analogs

40179209
40179210
40179217
40179219
40179220

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dichlorophenyl)-5-(methoxymethyl)-1-(p-tolyl)triazole-4-carboxamide N-(3,4-dichlorophenyl)-5-(methox…

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)	4.18	7.55	-7.59	1	6	0	69	391.258	5	↓ MOL2 SDF SMILES Flexibase

36636043

Analogs

40179207
40179209
40179210
40179217
40179219

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chlorophenyl)-5-(methoxymethyl)-1-(p-tolyl)triazole-4-carboxamide N-(3-chlorophenyl)-5-(methoxymet…

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)	3.55	7.09	-8.09	1	6	0	69	356.813	5	↓ MOL2 SDF SMILES Flexibase

36636044

Analogs

40179220
40179221
40179223
40179224
40179225

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-chlorophenyl)-N-(2,5-dichlorophenyl)-5-(methoxymethyl)triazole-4-carboxamide 1-(4-chlorophenyl)-N-(2,5-dichlo…

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)	4.41	7.56	-7.04	1	6	0	69	411.676	5	↓ MOL2 SDF SMILES Flexibase

36636045

Analogs

40179883
40179884
40179886
40179887
40179890

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-5-propyl-triazole-4-carboxamide 1-(4-chlorophenyl)-N-(3,4-dichlo…

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)	5.52	9.66	-7.32	1	5	0	60	409.704	5	↓ MOL2 SDF SMILES Flexibase

36636046

Analogs

40179883
40179893
40179894
40179895
40179901

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-chlorophenyl)-N-(2,5-dichlorophenyl)-5-propyl-triazole-4-carboxamide 1-(4-chlorophenyl)-N-(2,5-dichlo…

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)	5.52	9.81	-6.3	1	5	0	60	409.704	5	↓ MOL2 SDF SMILES Flexibase

36636047

Analogs

40179883
40179884
40179886
40179887
40179890

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chlorophenyl)-1-(4-chlorophenyl)-5-propyl-triazole-4-carboxamide N-(3-chlorophenyl)-1-(4-chloroph…

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)	4.89	9.2	-7.6	1	5	0	60	375.259	5	↓ MOL2 SDF SMILES Flexibase

36636048

Analogs

40179989
40179999
40180000
40180001
40180002

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-chlorophenyl)-N-(2,5-dichlorophenyl)-5-isopropyl-triazole-4-carboxamide 1-(4-chlorophenyl)-N-(2,5-dichlo…

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)	5.50	9.44	-5.6	1	5	0	60	409.704	4	↓ MOL2 SDF SMILES Flexibase

36636049

Analogs

40179989
40179990
40179991
40179992
40179996

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chlorophenyl)-1-(4-chlorophenyl)-5-isopropyl-triazole-4-carboxamide N-(3-chlorophenyl)-1-(4-chloroph…

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)	4.87	8.8	-5.85	1	5	0	60	375.259	4	↓ MOL2 SDF SMILES Flexibase

36636104

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-ethoxyphenyl)-5-isopropyl-N-phenyl-triazole-4-carboxamide 1-(2-ethoxyphenyl)-5-isopropyl-N…

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)	4.13	8.24	-10.69	1	6	0	69	350.422	6	↓ MOL2 SDF SMILES Flexibase

36636105

Analogs

40179904
40179994
40180010

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chloro-5-methoxy-phenyl)-5-isopropyl-1-phenyl-triazole-4-carboxamide N-(2-chloro-5-methoxy-phenyl)-5-…

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)	4.20	7.71	-9.09	1	6	0	69	370.84	5	↓ MOL2 SDF SMILES Flexibase

36636106

Analogs

40179994
40180010

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chloro-5-methoxy-phenyl)-5-isopropyl-1-(p-tolyl)triazole-4-carboxamide N-(2-chloro-5-methoxy-phenyl)-5-…

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)	4.65	8.36	-8.7	1	6	0	69	384.867	5	↓ MOL2 SDF SMILES Flexibase

36636107

Analogs

11693009

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-N-(4-ethoxyphenyl)-1-(4-methoxyphenyl)triazole-4-carboxamide 5-amino-N-(4-ethoxyphenyl)-1-(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)	2.35	4.85	-9.77	3	8	0	104	353.382	6	↓ MOL2 SDF SMILES Flexibase

36636110

Analogs

11692964

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-1-(3-chlorophenyl)-N-(4-ethylphenyl)triazole-4-carboxamide 5-amino-1-(3-chlorophenyl)-N-(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)	3.64	7.29	-9.12	3	6	0	86	341.802	4	↓ MOL2 SDF SMILES Flexibase

62581023

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-bromophenyl)-5-(trifluoromethyl)-N-(4-ureidophenyl)triazole-4-carboxamide 1-(3-bromophenyl)-5-(trifluorome…

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)	3.52	3.58	-13.3	4	8	0	115	469.221	5	↓ MOL2 SDF SMILES Flexibase

54846678

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-acetylphenyl)-1-(3-bromophenyl)-5-methyl-triazole-4-carboxamide N-(4-acetylphenyl)-1-(3-bromophe…

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)	3.37	7.78	-12.82	1	6	0	77	399.248	4	↓ MOL2 SDF SMILES Flexibase

54848501

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-bromophenyl)-5-methyl-1-(p-tolyl)triazole-4-carboxamide N-(2-bromophenyl)-5-methyl-1-(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)	3.69	8.1	-8.75	1	5	0	60	371.238	3	↓ MOL2 SDF SMILES Flexibase

54849468

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-bromophenyl)-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide 1-(3-bromophenyl)-5-methyl-N-(2,…

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	9.59	-9.25	1	5	0	60	399.292	3	↓ MOL2 SDF SMILES Flexibase

54849714

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-bromophenyl)-N-(2-ethyl-6-methyl-phenyl)-5-methyl-triazole-4-carboxamide 1-(3-bromophenyl)-N-(2-ethyl-6-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)	3.81	9.53	-9	1	5	0	60	399.292	4	↓ MOL2 SDF SMILES Flexibase

54856376

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-chlorophenyl)-N-(4-cyanophenyl)-5-methyl-triazole-4-carboxamide 1-(3-chlorophenyl)-N-(4-cyanophe…

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)	3.10	7.56	-11.3	1	6	0	84	337.77	3	↓ MOL2 SDF SMILES Flexibase

54856380

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-bromophenyl)-N-(4-cyanophenyl)-5-methyl-triazole-4-carboxamide 1-(3-bromophenyl)-N-(4-cyanophen…

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)	3.23	7.67	-11.26	1	6	0	84	382.221	3	↓ MOL2 SDF SMILES Flexibase

54856945

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-1-(p-tolyl)-N-(2,3,4-trifluorophenyl)triazole-4-carboxamide 5-methyl-1-(p-tolyl)-N-(2,3,4-tr…

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)	3.27	7.56	-8.94	1	5	0	60	346.312	3	↓ MOL2 SDF SMILES Flexibase

54856948

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-chlorophenyl)-5-methyl-N-(2,3,4-trifluorophenyl)triazole-4-carboxamide 1-(3-chlorophenyl)-5-methyl-N-(2…

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)	3.69	7.4	-10.2	1	5	0	60	366.73	3	↓ MOL2 SDF SMILES Flexibase

54857146

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-difluorophenyl)-5-methyl-1-(p-tolyl)triazole-4-carboxamide N-(2,5-difluorophenyl)-5-methyl-…

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)	3.18	7.51	-8.79	1	5	0	60	328.322	3	↓ MOL2 SDF SMILES Flexibase

54857149

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-chlorophenyl)-N-(2,5-difluorophenyl)-5-methyl-triazole-4-carboxamide 1-(3-chlorophenyl)-N-(2,5-difluo…

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)	3.60	7.34	-9.68	1	5	0	60	348.74	3	↓ MOL2 SDF SMILES Flexibase

54857153

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-bromophenyl)-N-(2,5-difluorophenyl)-5-methyl-triazole-4-carboxamide 1-(3-bromophenyl)-N-(2,5-difluor…

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)	3.73	7.45	-9.66	1	5	0	60	393.191	3	↓ MOL2 SDF SMILES Flexibase

54857842

Analogs

40179202
40179203

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-chlorophenyl)-N-(2,3-dichlorophenyl)-5-methyl-triazole-4-carboxamide 1-(3-chlorophenyl)-N-(2,3-dichlo…

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)	4.60	8.26	-9.67	1	5	0	60	381.65	3	↓ MOL2 SDF SMILES Flexibase

54860000

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-isopropyl-6-methyl-phenyl)-5-methyl-1-(p-tolyl)triazole-4-carboxamide N-(2-isopropyl-6-methyl-phenyl)-…

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)	3.38	10.19	-8.48	1	5	0	60	348.45	4	↓ MOL2 SDF SMILES Flexibase

54860002

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-chlorophenyl)-N-(2-isopropyl-6-methyl-phenyl)-5-methyl-triazole-4-carboxamide 1-(3-chlorophenyl)-N-(2-isopropy…

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)	3.80	10.31	-9.22	1	5	0	60	368.868	4	↓ MOL2 SDF SMILES Flexibase

54869105

Analogs

11690228
11690264

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,6-diethylphenyl)-5-methyl-1-(p-tolyl)triazole-4-carboxamide N-(2,6-diethylphenyl)-5-methyl-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)	3.72	10.46	-8.56	1	5	0	60	348.45	5	↓ MOL2 SDF SMILES Flexibase

54869106

Analogs

11690135

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-chlorophenyl)-N-(2,6-diethylphenyl)-5-methyl-triazole-4-carboxamide 1-(3-chlorophenyl)-N-(2,6-diethy…

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)	4.14	10.3	-9.23	1	5	0	60	368.868	5	↓ MOL2 SDF SMILES Flexibase

54871735

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-bromophenyl)-N-(2,6-dimethylphenyl)-5-methyl-triazole-4-carboxamide 1-(3-bromophenyl)-N-(2,6-dimethy…

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)	3.34	8.83	-9.4	1	5	0	60	385.265	3	↓ MOL2 SDF SMILES Flexibase

54884093

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-acetylphenyl)-1-(3-chlorophenyl)-5-methyl-triazole-4-carboxamide N-(2-acetylphenyl)-1-(3-chloroph…

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)	3.19	8.13	-15.49	1	6	0	77	354.797	4	↓ MOL2 SDF SMILES Flexibase

54884095

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-acetylphenyl)-1-(3-bromophenyl)-5-methyl-triazole-4-carboxamide N-(2-acetylphenyl)-1-(3-bromophe…

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)	3.33	8.23	-15.41	1	6	0	77	399.248	4	↓ MOL2 SDF SMILES Flexibase

58328000

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,1-diphenyl-5-(trifluoromethyl)triazole-4-carboxamide N,1-diphenyl-5-(trifluoromethyl)…

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)	3.39	6.85	-8.02	1	5	0	60	332.285	4	↓ MOL2 SDF SMILES Flexibase

58351928

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-fluorophenyl)-N-[2-(isopropylcarbamoylamino)phenyl]-5-methyl-triazole-4-carboxamide 1-(4-fluorophenyl)-N-[2-(isoprop…

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)	2.77	6.24	-12.15	3	8	0	101	396.426	5	↓ MOL2 SDF SMILES Flexibase

13681836

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-N,1-bis(3,4-dimethoxyphenyl)triazole-4-carboxamide 5-amino-N,1-bis(3,4-dimethoxyphe…

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)	1.37	3.78	-13.69	3	10	0	123	399.407	7	↓ MOL2 SDF SMILES Flexibase

13682264

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-N-(5-chloro-2-methyl-phenyl)-1-(3-methylsulfanylphenyl)triazole-4-carboxamide 5-amino-N-(5-chloro-2-methyl-phe…

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	7.74	-10.62	3	6	0	86	373.869	4	↓ MOL2 SDF SMILES Flexibase

13682311

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-N-(3,4-dimethoxyphenyl)-1-(2-ethoxyphenyl)triazole-4-carboxamide 5-amino-N-(3,4-dimethoxyphenyl)-…

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)	2.11	4.89	-13.99	3	9	0	114	383.408	7	↓ MOL2 SDF SMILES Flexibase

16578788

Analogs

8022126
11692766

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-acetamidophenyl)-1-(4-ethylphenyl)-5-methyl-triazole-4-carboxamide N-(4-acetamidophenyl)-1-(4-ethyl…

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)	2.61	7.07	-13.71	2	7	0	89	363.421	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4274
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 = 4274 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4274&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": "4274"        

    });
</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