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ZINC Item

Suppliers, Protomers, & Similar Substances

18255082

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (NE)-N-[(5Z)-5-(1,3-benzodioxol-5-ylmethylene)-4-oxo-thiazolidin-2-ylidene]acetamide (NE)-N-[(5Z)-5-(1,3-benzodioxol-…

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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)	2.20	2.41	-12.63	1	6	0	81	290.3	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.20	3.51	-37.97	2	6	1	82	291.308	1	↓ MOL2 SDF SMILES Flexibase

13470851

Analogs

4113146

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyano-vinyl]phenoxy]acetamide 2-[4-[(Z)-2-(1H-benzimidazol-2-y…

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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)	2.17	6.51	-18.34	3	6	0	105	318.336	5	↓ MOL2 SDF SMILES Flexibase

48512911

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-pyrrolidin-1-ylcyclopenten-1-yl)methylene]propanedinitrile 2-[(2-pyrrolidin-1-ylcyclopenten…

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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)	2.01	8.26	-22.23	1	3	0	52	214.292	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	7.45	-11.36	0	3	0	51	213.284	2	↓ MOL2 SDF SMILES Flexibase

38536770

Analogs

2975928

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-5-[5-[(Z)-(4-imino-3-phenethyl-2-thioxo-thiazolidin-5-ylidene)methyl]-2-furyl]benzoic 2-chloro-5-[5-[(Z)-(4-imino-3-ph…

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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)	3.95	15.23	-66.46	1	5	-1	82	467.979	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.95	15.19	-64.47	1	5	-1	82	467.979	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.95	15.16	-89.49	2	5	0	84	468.987	6	↓ MOL2 SDF SMILES Flexibase

2121696

Analogs

4844595
16912796
16912800
16912804
16914066

Draw Identity 99% 90% 80% 70%

Popular Name: {4-[(3-ethyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy}acetic acid {4-[(3-ethyl-4-oxo-2-thioxo-1,3-…

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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)	1.16	-0.47	-53.11	0	6	-1	80	352.413	6	↓ MOL2 SDF SMILES Flexibase

2119631

Analogs

16912796
16914066
16914070
16917147
16917152

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(Z)-(4-keto-3-methyl-2-thioxo-thiazolidin-5-ylidene)methyl]-2-methoxy-phenoxy]acetate 2-[4-[(Z)-(4-keto-3-methyl-2-thi…

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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)	0.79	-0.67	-53.38	0	6	-1	80	338.386	5	↓ MOL2 SDF SMILES Flexibase

4973477

Analogs

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Popular Name: 4-[(1-ethylindol-2-yl)methylamino]-4-oxo-butanoic 4-[(1-ethylindol-2-yl)methylamin…

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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)	1.51	6.61	-47.89	1	5	-1	74	273.312	6	↓ MOL2 SDF SMILES Flexibase

4973444

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1-methylindol-2-yl)methylamino]-4-oxo-butanoic 4-[(1-methylindol-2-yl)methylami…

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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)	1.13	5.62	-48.38	1	5	-1	74	259.285	5	↓ MOL2 SDF SMILES Flexibase

2914742

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[5-[(Z)-[4-keto-2-thioxo-3-[3-(trifluoromethyl)phenyl]thiazolidin-5-ylidene]methyl]-2-furyl]benzoa 4-[5-[(Z)-[4-keto-2-thioxo-3-[3-…

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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)	5.34	2.27	-58.94	0	5	-1	75	474.461	5	↓ MOL2 SDF SMILES Flexibase

48508582

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-(4-chlorophenyl)-2-furyl]-N-[[5-(4-chlorophenyl)-2-furyl]methyl]methanamine 1-[5-(4-chlorophenyl)-2-furyl]-N…

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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)	6.60	13.06	-49.96	2	3	1	43	399.297	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.60	11.7	-7.3	1	3	0	38	398.289	6	↓ MOL2 SDF SMILES Flexibase

5595926

Analogs

35697676
35698465

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-Bromo-phenyl)-2-mercapto-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one 3-(4-Bromo-phenyl)-2-mercapto-5,…

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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)	4.06	11	-10.31	1	3	0	38	393.331	1	↓ MOL2 SDF SMILES Flexibase

38536787

Analogs

57885142
4701989

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-1-[2-(4-methyl-2-nitro-phenoxy)ethoxy]-2-nitro-benzene 4-methyl-1-[2-(4-methyl-2-nitro-…

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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)	4.35	11.75	-23.36	0	8	0	110	332.312	7	↓ MOL2 SDF SMILES Flexibase

336359

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-cyano-4-(methoxymethyl)-6-methyl-2-oxopyridin-1(2H)-yl)acetic acid (3-cyano-4-(methoxymethyl)-6-met…

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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)	-0.30	4.41	-62.27	0	6	-1	95	235.219	4	↓ MOL2 SDF SMILES Flexibase

4413895

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: {[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]oxy}acetic acid {[3-cyano-4-(methoxymethyl)-6-me…

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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)	0.37	2.68	-51.43	0	6	-1	95	235.219	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.37	3.38	-54.46	1	6	0	97	236.227	5	↓ MOL2 SDF SMILES Flexibase

38536747

Analogs

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Popular Name: N-[3-[benzyl(ethyl)amino]-2,2-dimethyl-propyl]-4-nitro-benzamide N-[3-[benzyl(ethyl)amino]-2,2-di…

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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)	4.05	11.75	-47.87	2	6	1	79	370.473	9	↓ MOL2 SDF SMILES Flexibase

199570

Analogs

4140909
6364086
12462078
13147490
34966305

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(4-dimethylaminophenyl)methylene]-3-phenyl-6-thia-1,2,4-triazabicyclo[3.3.0]octa-2,4-dien-8-one 7-[(4-dimethylaminophenyl)methyl…

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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)	3.89	10.49	-16.82	0	5	0	51	348.431	3	↓ MOL2 SDF SMILES Flexibase

6703972

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-fluorophenyl)-6-methylpyrimidine-2,4(1H,3H)-dione 1-(4-fluorophenyl)-6-methylpyrim…

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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)	1.05	4.46	-10.18	1	4	0	55	220.203	1	↓ MOL2 SDF SMILES Flexibase

190315

Analogs

36456575

Draw Identity 99% 90% 80% 70%

Popular Name: 6-methyl-1-phenylpyrimidine-2,4(1H,3H)-dione 6-methyl-1-phenylpyrimidine-2,4(…

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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)	0.89	4.39	-10.45	1	4	0	55	202.213	1	↓ MOL2 SDF SMILES Flexibase

49946875

Analogs

Draw Identity 99% 90% 80% 70%

Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

Popular Name:

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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)	2.75	8.72	-6.69	0	3	0	51	227.311	2	↓ MOL2 SDF SMILES Flexibase

19881732

Analogs

2144194

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(5-bromo-1H-indol-3-yl)methylene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione 5-[(5-bromo-1H-indol-3-yl)methyl…

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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)	2.74	6.93	-9.46	1	5	0	64	395.278	5	↓ MOL2 SDF SMILES Flexibase

8613381

Analogs

8613682

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(hydroxymethyl)-N-phenethyl-2-(p-tolyl)triazole-4-carboxamide 5-(hydroxymethyl)-N-phenethyl-2-…

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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	4.91	-11.17	2	6	0	80	336.395	6	↓ MOL2 SDF SMILES Flexibase

8613389

Analogs

8613684

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,2-diphenylethyl)-5-(hydroxymethyl)-2-(p-tolyl)triazole-4-carboxamide N-(2,2-diphenylethyl)-5-(hydroxy…

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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)	3.77	8.13	-11.65	2	6	0	80	412.493	7	↓ MOL2 SDF SMILES Flexibase

48512728

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-hydroxybutyl]-5-(hydroxymethyl)-2-(p-tolyl)triazole-4-carboxamide N-[(2R)-2-hydroxybutyl]-5-(hydro…

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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)	0.82	-0.55	-10.66	3	7	0	100	304.35	6	↓ MOL2 SDF SMILES Flexibase

48512725

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-hydroxybutyl]-5-(hydroxymethyl)-2-(p-tolyl)triazole-4-carboxamide N-[(2S)-2-hydroxybutyl]-5-(hydro…

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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)	0.82	-0.6	-10.75	3	7	0	100	304.35	6	↓ MOL2 SDF SMILES Flexibase

21172612

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(1-cyclohexenyl)ethyl]-5-(hydroxymethyl)-2-(p-tolyl)triazole-4-carboxamide N-[2-(1-cyclohexenyl)ethyl]-5-(h…

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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)	2.96	5.1	-12.18	2	6	0	80	340.427	6	↓ MOL2 SDF SMILES Flexibase

8613399

Analogs

8613722

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(hydroxymethyl)-N-(4-phenylbutyl)-2-(p-tolyl)triazole-4-carboxamide 5-(hydroxymethyl)-N-(4-phenylbut…

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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	6.47	-11.57	2	6	0	80	364.449	8	↓ MOL2 SDF SMILES Flexibase

21172663

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(hydroxymethyl)-N-(2-methoxyethyl)-2-(p-tolyl)triazole-4-carboxamide 5-(hydroxymethyl)-N-(2-methoxyet…

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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)	0.57	0.15	-13.15	2	7	0	89	290.323	6	↓ MOL2 SDF SMILES Flexibase

21172642

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopentyl-5-(hydroxymethyl)-2-(p-tolyl)triazole-4-carboxamide N-cyclopentyl-5-(hydroxymethyl)-…

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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)	1.99	3.29	-12.05	2	6	0	80	300.362	4	↓ MOL2 SDF SMILES Flexibase

21172537

Analogs

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Popular Name: N-allyl-5-(hydroxymethyl)-2-(p-tolyl)triazole-4-carboxamide N-allyl-5-(hydroxymethyl)-2-(p-t…

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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)	1.23	1.65	-12	2	6	0	80	272.308	5	↓ MOL2 SDF SMILES Flexibase

21172542

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(hydroxymethyl)-N-isobutyl-2-(p-tolyl)triazole-4-carboxamide 5-(hydroxymethyl)-N-isobutyl-2-(…

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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)	1.71	2.61	-11.79	2	6	0	80	288.351	5	↓ MOL2 SDF SMILES Flexibase

21172656

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(hydroxymethyl)-N-propyl-2-(p-tolyl)triazole-4-carboxamide 5-(hydroxymethyl)-N-propyl-2-(p-…

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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)	1.46	1.84	-12.11	2	6	0	80	274.324	5	↓ MOL2 SDF SMILES Flexibase

21172549

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-5-(hydroxymethyl)-2-(p-tolyl)triazole-4-carboxamide N-butyl-5-(hydroxymethyl)-2-(p-t…

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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)	2.02	2.62	-11.95	2	6	0	80	288.351	6	↓ MOL2 SDF SMILES Flexibase

21783304

Analogs

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Popular Name: N-cyclopropyl-5-(hydroxymethyl)-2-(p-tolyl)triazole-4-carboxamide N-cyclopropyl-5-(hydroxymethyl)-…

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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)	0.95	2.02	-12.36	2	6	0	80	272.308	4	↓ MOL2 SDF SMILES Flexibase

21783297

Analogs

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Popular Name: N-ethyl-5-(hydroxymethyl)-2-(p-tolyl)triazole-4-carboxamide N-ethyl-5-(hydroxymethyl)-2-(p-t…

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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)	0.96	1.09	-12.31	2	6	0	80	260.297	4	↓ MOL2 SDF SMILES Flexibase

8613427

Analogs

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Popular Name: 5-(hydroxymethyl)-2-(p-tolyl)-N-(2-thienylmethyl)triazole-4-carboxamide 5-(hydroxymethyl)-2-(p-tolyl)-N-…

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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)	1.88	3.25	-10.11	2	6	0	80	328.397	5	↓ MOL2 SDF SMILES Flexibase

8613395

Analogs

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Popular Name: 5-(hydroxymethyl)-2-(p-tolyl)-N-(3-pyridylmethyl)triazole-4-carboxamide 5-(hydroxymethyl)-2-(p-tolyl)-N-…

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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)	0.75	2.35	-11.57	2	7	0	93	323.356	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.75	2.81	-43.02	3	7	1	94	324.364	5	↓ MOL2 SDF SMILES Flexibase

21172617

Analogs

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-5-(hydroxymethyl)-2-(p-tolyl)triazole-4-carboxamide N-(1,3-benzodioxol-5-ylmethyl)-5…

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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)	1.87	2.79	-12.66	2	8	0	99	366.377	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	1.64	-45.96	3	8	1	104	367.385	5	↓ MOL2 SDF SMILES Flexibase

21172576

Analogs

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Popular Name: N-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)-2-(p-tolyl)triazole-4-carboxamide N-[(4-chlorophenyl)methyl]-5-(hy…

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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	4.6	-11.83	2	6	0	80	356.813	5	↓ MOL2 SDF SMILES Flexibase

8613396

Analogs

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Popular Name: 5-(hydroxymethyl)-2-(p-tolyl)-N-(2-pyridylmethyl)triazole-4-carboxamide 5-(hydroxymethyl)-2-(p-tolyl)-N-…

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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)	0.81	2.29	-12.42	2	7	0	93	323.356	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.81	2.69	-40.25	3	7	1	94	324.364	5	↓ MOL2 SDF SMILES Flexibase

21172687

Analogs

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Popular Name: 5-(hydroxymethyl)-N-[(2-methoxyphenyl)methyl]-2-(p-tolyl)triazole-4-carboxamide 5-(hydroxymethyl)-N-[(2-methoxyp…

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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)	1.99	3.47	-13.65	2	7	0	89	352.394	6	↓ MOL2 SDF SMILES Flexibase

21172596

Analogs

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Popular Name: 5-(hydroxymethyl)-2-(p-tolyl)-N-(p-tolylmethyl)triazole-4-carboxamide 5-(hydroxymethyl)-2-(p-tolyl)-N-…

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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)	2.43	4.75	-11.89	2	6	0	80	336.395	5	↓ MOL2 SDF SMILES Flexibase

21172604

Analogs

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Popular Name: 5-(hydroxymethyl)-N-[(4-methoxyphenyl)methyl]-2-(p-tolyl)triazole-4-carboxamide 5-(hydroxymethyl)-N-[(4-methoxyp…

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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)	2.04	3.4	-13.11	2	7	0	89	352.394	6	↓ MOL2 SDF SMILES Flexibase

21172692

Analogs

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Popular Name: N-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-2-(p-tolyl)triazole-4-carboxamide N-[(4-fluorophenyl)methyl]-5-(hy…

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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)	2.15	4.15	-12.37	2	6	0	80	340.358	5	↓ MOL2 SDF SMILES Flexibase

21172635

Analogs

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Popular Name: N-[(2-chlorophenyl)methyl]-5-(hydroxymethyl)-2-(p-tolyl)triazole-4-carboxamide N-[(2-chlorophenyl)methyl]-5-(hy…

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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	4.52	-12.8	2	6	0	80	356.813	5	↓ MOL2 SDF SMILES Flexibase

21172583

Analogs

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Popular Name: N-benzyl-5-(hydroxymethyl)-2-(p-tolyl)triazole-4-carboxamide N-benzyl-5-(hydroxymethyl)-2-(p-…

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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	4.08	-11.89	2	6	0	80	322.368	5	↓ MOL2 SDF SMILES Flexibase

21172725

Analogs

8613739

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Popular Name: N-[(1R)-1-(4-chlorophenyl)ethyl]-5-(hydroxymethyl)-2-(p-tolyl)triazole-4-carboxamide N-[(1R)-1-(4-chlorophenyl)ethyl]…

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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	5.46	-12.11	2	6	0	80	370.84	5	↓ MOL2 SDF SMILES Flexibase

21172731

Analogs

8613739

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Popular Name: N-[(1S)-1-(4-chlorophenyl)ethyl]-5-(hydroxymethyl)-2-(p-tolyl)triazole-4-carboxamide N-[(1S)-1-(4-chlorophenyl)ethyl]…

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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	5.46	-12.11	2	6	0	80	370.84	5	↓ MOL2 SDF SMILES Flexibase

21172623

Analogs

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Popular Name: N-[(4-ethylphenyl)methyl]-5-(hydroxymethyl)-2-(p-tolyl)triazole-4-carboxamide N-[(4-ethylphenyl)methyl]-5-(hyd…

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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)	2.90	5.52	-11.69	2	6	0	80	350.422	6	↓ MOL2 SDF SMILES Flexibase

21172705

Analogs

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Popular Name: 5-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-2-(p-tolyl)triazole-4-carboxamide 5-(hydroxymethyl)-N-[(3-methoxyp…

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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)	2.02	3.4	-13.31	2	7	0	89	352.394	6	↓ MOL2 SDF SMILES Flexibase

20869315

Analogs

20869319

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Popular Name: 2-(4-chlorophenyl)-5-(hydroxymethyl)-N-[(2R)-2-hydroxypropyl]triazole-4-carboxamide 2-(4-chlorophenyl)-5-(hydroxymet…

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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)	0.55	-1.39	-13.15	3	7	0	100	310.741	5	↓ MOL2 SDF SMILES Flexibase

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