ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

53419220

Analogs

6549486
6549550
6549552
6549554

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3-dimethylbutyl)acetamide 2-[(5-cyclopropyl-1-phenyl-1,2,4…

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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)	3.18	10.24	-13.8	1	5	0	60	358.511	8	↓ MOL2 SDF SMILES Flexibase

36879175

Analogs

36879551

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-cyano-3-fluoro-phenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic 1-(2-cyano-3-fluoro-phenyl)-5-cy…

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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)	0.90	8.64	-74.36	0	6	-1	95	271.231	3	↓ MOL2 SDF SMILES Flexibase

36879183

Analogs

36879551

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-cyanophenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic 1-(4-cyanophenyl)-5-cyclopropyl-…

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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)	0.62	8.49	-59.11	0	6	-1	95	253.241	3	↓ MOL2 SDF SMILES Flexibase

36879193

Analogs

36879229
36879551

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-chloro-2-methyl-phenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic 1-(4-chloro-2-methyl-phenyl)-5-c…

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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)	2.13	9.56	-57.37	0	5	-1	71	276.703	3	↓ MOL2 SDF SMILES Flexibase

36879202

Analogs

36879229
36879551

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-1-(3-methoxyphenyl)-1,2,4-triazole-3-carboxylic 5-cyclopropyl-1-(3-methoxyphenyl…

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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)	1.11	7.41	-65.17	0	6	-1	80	258.257	4	↓ MOL2 SDF SMILES Flexibase

36879210

Analogs

36879229
36879551
21948250

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-1-(4-ethoxyphenyl)-1,2,4-triazole-3-carboxylic 5-cyclopropyl-1-(4-ethoxyphenyl)…

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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)	1.30	8.32	-59.63	0	6	-1	80	272.284	5	↓ MOL2 SDF SMILES Flexibase

36879223

Analogs

36879551

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylic 5-cyclopropyl-1-[2-(trifluoromet…

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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)	1.92	9.59	-67.54	0	5	-1	71	296.228	4	↓ MOL2 SDF SMILES Flexibase

36879229

Analogs

36879240
36879241
36879242
36879243
36879249

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-chlorophenyl)-5-cyclopropyl-1H-1,2,4-triazole-3-carboxylic acid 1-(2-chlorophenyl)-5-cyclopropyl…

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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	8.83	-64.13	0	5	-1	71	262.676	3	↓ MOL2 SDF SMILES Flexibase

36879237

Analogs

36879551

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-1-(p-tolyl)-1,2,4-triazole-3-carboxylic 5-cyclopropyl-1-(p-tolyl)-1,2,4-…

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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)	1.31	8.78	-61.32	0	5	-1	71	242.258	3	↓ MOL2 SDF SMILES Flexibase

36879242

Analogs

36879551
36879229
36879227

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-chloro-4-methyl-phenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic 1-(3-chloro-4-methyl-phenyl)-5-c…

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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)	2.13	9.2	-57.01	0	5	-1	71	276.703	3	↓ MOL2 SDF SMILES Flexibase

36879249

Analogs

36879551
36879229

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-1-(2,4-difluorophenyl)-1,2,4-triazole-3-carboxylic 5-cyclopropyl-1-(2,4-difluorophe…

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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)	1.33	8.41	-61.94	0	5	-1	71	264.211	3	↓ MOL2 SDF SMILES Flexibase

36879265

Analogs

36879551
36879229

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-chloro-2-methyl-phenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic 1-(5-chloro-2-methyl-phenyl)-5-c…

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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)	2.34	9.57	-57.81	0	5	-1	71	276.703	3	↓ MOL2 SDF SMILES Flexibase

36879271

Analogs

36879551
36879067

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-1-(2-ethylphenyl)-1,2,4-triazole-3-carboxylic 5-cyclopropyl-1-(2-ethylphenyl)-…

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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)	1.94	9.85	-61.76	0	5	-1	71	256.285	4	↓ MOL2 SDF SMILES Flexibase

36879291

Analogs

36879551

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-1-(3-isopropylphenyl)-1,2,4-triazole-3-carboxylic 5-cyclopropyl-1-(3-isopropylphen…

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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)	2.56	10.02	-62.58	0	5	-1	71	270.312	4	↓ MOL2 SDF SMILES Flexibase

36879299

Analogs

36879551

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-1-(4-propylphenyl)-1,2,4-triazole-3-carboxylic 5-cyclopropyl-1-(4-propylphenyl)…

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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	10.33	-60.68	0	5	-1	71	270.312	5	↓ MOL2 SDF SMILES Flexibase

36879306

Analogs

36879551

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-1-(3,5-difluorophenyl)-1,2,4-triazole-3-carboxylic 5-cyclopropyl-1-(3,5-difluorophe…

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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)	1.54	8.24	-55.25	0	5	-1	71	264.211	3	↓ MOL2 SDF SMILES Flexibase

36879315

Analogs

36879551

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-1-(2,3-dimethylphenyl)-1,2,4-triazole-3-carboxylic 5-cyclopropyl-1-(2,3-dimethylphe…

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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	9.67	-61.71	0	5	-1	71	256.285	3	↓ MOL2 SDF SMILES Flexibase

36879325

Analogs

36879551

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylic 5-cyclopropyl-1-[4-(trifluoromet…

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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)	1.76	9.11	-56.96	0	5	-1	71	296.228	4	↓ MOL2 SDF SMILES Flexibase

36879332

Analogs

36879551

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic 1-(3-chlorophenyl)-5-cyclopropyl…

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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)	1.73	8.62	-57.19	0	5	-1	71	262.676	3	↓ MOL2 SDF SMILES Flexibase

36879338

Analogs

36879551

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-1-(3-fluorophenyl)-1,2,4-triazole-3-carboxylic 5-cyclopropyl-1-(3-fluorophenyl)…

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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)	1.22	8.18	-57.13	0	5	-1	71	246.221	3	↓ MOL2 SDF SMILES Flexibase

36879353

Analogs

36879551

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-tert-butylphenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic 1-(4-tert-butylphenyl)-5-cyclopr…

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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)	2.57	10.43	-60.39	0	5	-1	71	284.339	4	↓ MOL2 SDF SMILES Flexibase

36879361

Analogs

36879551
36879229

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-1-(2-fluorophenyl)-1,2,4-triazole-3-carboxylic 5-cyclopropyl-1-(2-fluorophenyl)…

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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)	1.19	8.34	-67.06	0	5	-1	71	246.221	3	↓ MOL2 SDF SMILES Flexibase

36879370

Analogs

36879551
36879067

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-1-(2-isopropylphenyl)-1,2,4-triazole-3-carboxylic 5-cyclopropyl-1-(2-isopropylphen…

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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)	2.07	10.33	-63.12	0	5	-1	71	270.312	4	↓ MOL2 SDF SMILES Flexibase

36879380

Analogs

36879551

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-1-(2,3,4-trifluorophenyl)-1,2,4-triazole-3-carboxylic 5-cyclopropyl-1-(2,3,4-trifluoro…

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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)	1.42	8.46	-63.74	0	5	-1	71	282.201	3	↓ MOL2 SDF SMILES Flexibase

36879387

Analogs

36879551

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic 5-cyclopropyl-1-(4-ethylphenyl)-…

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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)	1.78	9.55	-60.87	0	5	-1	71	256.285	4	↓ MOL2 SDF SMILES Flexibase

36879397

Analogs

36879551
14988054
36879229

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-1-(3-fluoro-4-methyl-phenyl)-1,2,4-triazole-3-carboxylic 5-cyclopropyl-1-(3-fluoro-4-meth…

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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)	1.62	8.82	-56.69	0	5	-1	71	260.248	3	↓ MOL2 SDF SMILES Flexibase

36879415

Analogs

36879551

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylic 5-cyclopropyl-1-(4-fluorophenyl)…

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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)	1.03	8.18	-57.81	0	5	-1	71	246.221	3	↓ MOL2 SDF SMILES Flexibase

36879425

Analogs

36879551
36879229

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic 1-(4-chlorophenyl)-5-cyclopropyl…

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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)	1.54	8.63	-57.64	0	5	-1	71	262.676	3	↓ MOL2 SDF SMILES Flexibase

36879440

Analogs

36879551
36879229

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-chloro-2-methyl-phenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic 1-(3-chloro-2-methyl-phenyl)-5-c…

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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)	2.11	9.51	-60.39	0	5	-1	71	276.703	3	↓ MOL2 SDF SMILES Flexibase

36879450

Analogs

36879229
36879227

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-chloro-4-methyl-phenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic 1-(2-chloro-4-methyl-phenyl)-5-c…

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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)	2.13	9.5	-63.24	0	5	-1	71	276.703	3	↓ MOL2 SDF SMILES Flexibase

36879458

Analogs

36879551

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-1-(4-isopropylphenyl)-1,2,4-triazole-3-carboxylic 5-cyclopropyl-1-(4-isopropylphen…

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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)	2.38	10.04	-60.68	0	5	-1	71	270.312	4	↓ MOL2 SDF SMILES Flexibase

36879467

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-chloro-4-fluoro-phenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic 1-(2-chloro-4-fluoro-phenyl)-5-c…

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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)	1.85	8.91	-59.48	0	5	-1	71	280.666	3	↓ MOL2 SDF SMILES Flexibase

36879475

Analogs

36879551
43321815

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-1-(5-fluoro-2-methyl-phenyl)-1,2,4-triazole-3-carboxylic 5-cyclopropyl-1-(5-fluoro-2-meth…

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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)	1.83	9.12	-57.91	0	5	-1	71	260.248	3	↓ MOL2 SDF SMILES Flexibase

36879483

Analogs

36879551

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-1-(m-tolyl)-1,2,4-triazole-3-carboxylic 5-cyclopropyl-1-(m-tolyl)-1,2,4-…

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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)	1.50	8.77	-62.22	0	5	-1	71	242.258	3	↓ MOL2 SDF SMILES Flexibase

36879490

Analogs

36879551
36879229
36879067

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-1-(2,4-dimethylphenyl)-1,2,4-triazole-3-carboxylic 5-cyclopropyl-1-(2,4-dimethylphe…

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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)	1.90	9.75	-61.14	0	5	-1	71	256.285	3	↓ MOL2 SDF SMILES Flexibase

36879498

Analogs

36879551

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-1-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxylic 5-cyclopropyl-1-(3,4-dimethylphe…

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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)	1.90	9.33	-62.04	0	5	-1	71	256.285	3	↓ MOL2 SDF SMILES Flexibase

36879503

Analogs

36879551

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-1-(4-fluoro-2-methyl-phenyl)-1,2,4-triazole-3-carboxylic 5-cyclopropyl-1-(4-fluoro-2-meth…

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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)	1.62	9.12	-57.43	0	5	-1	71	260.248	3	↓ MOL2 SDF SMILES Flexibase

36879509

Analogs

36879551

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-1-(2,5-dimethylphenyl)-1,2,4-triazole-3-carboxylic 5-cyclopropyl-1-(2,5-dimethylphe…

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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)	2.11	9.73	-61.18	0	5	-1	71	256.285	3	↓ MOL2 SDF SMILES Flexibase

36879519

Analogs

36879551
14988054
36879229

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-1-(3,4-difluorophenyl)-1,2,4-triazole-3-carboxylic 5-cyclopropyl-1-(3,4-difluorophe…

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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)	1.33	8.22	-53.6	0	5	-1	71	264.211	3	↓ MOL2 SDF SMILES Flexibase

36879527

Analogs

36879551

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-1-(3,5-dimethylphenyl)-1,2,4-triazole-3-carboxylic 5-cyclopropyl-1-(3,5-dimethylphe…

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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)	2.11	9.43	-61.71	0	5	-1	71	256.285	3	↓ MOL2 SDF SMILES Flexibase

36879534

Analogs

36879551
36879229
36879227

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-chloro-2-fluoro-phenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic 1-(4-chloro-2-fluoro-phenyl)-5-c…

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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)	1.85	8.86	-61.75	0	5	-1	71	280.666	3	↓ MOL2 SDF SMILES Flexibase

36879542

Analogs

36879551

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-1-(3-ethylphenyl)-1,2,4-triazole-3-carboxylic 5-cyclopropyl-1-(3-ethylphenyl)-…

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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)	1.97	9.54	-62.57	0	5	-1	71	256.285	4	↓ MOL2 SDF SMILES Flexibase

36879551

Analogs

36879553
36879557
36879561
36879564
36879566

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-1-phenyl-1H-1,2,4-triazole-3-carboxylic acid 5-cyclopropyl-1-phenyl-1H-1,2,4-…

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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)	0.86	8.11	-61.89	0	5	-1	71	228.231	3	↓ MOL2 SDF SMILES Flexibase

36879561

Analogs

36879551

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-1-(2,6-dibromo-4-methyl-phenyl)-1,2,4-triazole-3-carboxylic 5-cyclopropyl-1-(2,6-dibromo-4-m…

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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)	3.21	10.55	-60.14	0	5	-1	71	400.05	3	↓ MOL2 SDF SMILES Flexibase

36879569

Analogs

36879551

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-bromophenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic 1-(3-bromophenyl)-5-cyclopropyl-…

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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)	1.86	8.72	-57.03	0	5	-1	71	307.127	3	↓ MOL2 SDF SMILES Flexibase

36879578

Analogs

36879551
36879229

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-1-(2-iodophenyl)-1,2,4-triazole-3-carboxylic 5-cyclopropyl-1-(2-iodophenyl)-1…

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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)	2.11	9.48	-62.07	0	5	-1	71	354.127	3	↓ MOL2 SDF SMILES Flexibase

36879594

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-1-(2,4,6-tribromophenyl)-1,2,4-triazole-3-carboxylic 5-cyclopropyl-1-(2,4,6-tribromop…

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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)	3.57	10.5	-54.96	0	5	-1	71	464.919	3	↓ MOL2 SDF SMILES Flexibase

36879604

Analogs

36879551

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-bromophenyl)-5-cyclopropyl-1,2,4-triazole-3-carboxylic 1-(4-bromophenyl)-5-cyclopropyl-…

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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)	1.67	8.73	-57.32	0	5	-1	71	307.127	3	↓ MOL2 SDF SMILES Flexibase

36879612

Analogs

36879551

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-1-(4-iodophenyl)-1,2,4-triazole-3-carboxylic 5-cyclopropyl-1-(4-iodophenyl)-1…

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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)	1.95	9.21	-57.05	0	5	-1	71	354.127	3	↓ MOL2 SDF SMILES Flexibase

36879619

Analogs

36879551

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-1-(3-iodophenyl)-1,2,4-triazole-3-carboxylic 5-cyclopropyl-1-(3-iodophenyl)-1…

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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)	2.13	9.2	-56.75	0	5	-1	71	354.127	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 57818
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 = 57818 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=57818&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": "57818"        

    });
</script>

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