ZINC 12

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)	2.28	7.75	-39.71	2	6	1	64	346.43	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	5.61	-8.98	1	6	0	63	345.422	8	↓ MOL2 SDF SMILES Flexibase

69514802

Analogs

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Popular Name: methyl 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)	1.42	6.47	-12.01	1	7	0	86	328.372	7	↓ MOL2 SDF SMILES Flexibase

65515658

Analogs

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Popular Name: 5-cyclopropyl-N-(2-diethylaminoethyl)-1-(p-tolyl)triazole-4-carboxamide 5-cyclopropyl-N-(2-diethylaminoe…

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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	8.34	-37.89	2	6	1	64	342.467	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.38	6.25	-7.73	1	6	0	63	341.459	8	↓ MOL2 SDF SMILES Flexibase

65522402

Analogs

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Popular Name: 5-cyclopropyl-N-(2-diethylaminoethyl)-1-(4-fluorophenyl)triazole-4-carboxamide 5-cyclopropyl-N-(2-diethylaminoe…

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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)	2.09	7.75	-38.13	2	6	1	64	346.43	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.09	5.6	-6.95	1	6	0	63	345.422	8	↓ MOL2 SDF SMILES Flexibase

67246929

Analogs

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Popular Name: N-(2-amino-2-oxo-ethyl)-1-(4-bromophenyl)-5-cyclopropyl-triazole-4-carboxamide N-(2-amino-2-oxo-ethyl)-1-(4-bro…

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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)	0.69	1.83	-11.99	3	7	0	103	364.203	5	↓ MOL2 SDF SMILES Flexibase

37290801

Analogs

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Popular Name: 5-cyclopropyl-1-(3-fluoro-4-methoxy-phenyl)triazole-4-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)	1.89	5.85	-51.31	0	6	-1	80	276.247	4	↓ MOL2 SDF SMILES Flexibase

37291009

Analogs

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Popular Name: 5-cyclopropyl-1-(4-nitrophenyl)triazole-4-carboxylic 5-cyclopropyl-1-(4-nitrophenyl)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)	1.49	7.2	-48.88	0	8	-1	117	273.228	4	↓ MOL2 SDF SMILES Flexibase

37291014

Analogs

43474281

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Popular Name: 5-cyclopropyl-1-(2-fluoro-5-nitro-phenyl)triazole-4-carboxylic 5-cyclopropyl-1-(2-fluoro-5-nitr…

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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)	2.00	7.38	-53.69	0	8	-1	117	291.218	4	↓ MOL2 SDF SMILES Flexibase

37291020

Analogs

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Popular Name: 5-cyclopropyl-1-(4-fluoro-2-nitro-phenyl)triazole-4-carboxylic 5-cyclopropyl-1-(4-fluoro-2-nitr…

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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)	1.79	7.71	-60.43	0	8	-1	117	291.218	4	↓ MOL2 SDF SMILES Flexibase

37291026

Analogs

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Popular Name: 5-cyclopropyl-1-(4-fluoro-3-nitro-phenyl)triazole-4-carboxylic 5-cyclopropyl-1-(4-fluoro-3-nitr…

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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)	1.79	7.22	-53.4	0	8	-1	117	291.218	4	↓ MOL2 SDF SMILES Flexibase

37291032

Analogs

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Popular Name: 1-(5-chloro-2-nitro-phenyl)-5-cyclopropyl-triazole-4-carboxylic 1-(5-chloro-2-nitro-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)	2.51	8.07	-60.74	0	8	-1	117	307.673	4	↓ MOL2 SDF SMILES Flexibase

37291038

Analogs

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Popular Name: 1-(4-chloro-3-nitro-phenyl)-5-cyclopropyl-triazole-4-carboxylic 1-(4-chloro-3-nitro-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)	2.30	7.57	-52.76	0	8	-1	117	307.673	4	↓ MOL2 SDF SMILES Flexibase

37291044

Analogs

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Popular Name: 1-(2-chloro-4-nitro-phenyl)-5-cyclopropyl-triazole-4-carboxylic 1-(2-chloro-4-nitro-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)	2.30	7.88	-49.48	0	8	-1	117	307.673	4	↓ MOL2 SDF SMILES Flexibase

37291050

Analogs

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Popular Name: 5-cyclopropyl-1-(2-methyl-4-nitro-phenyl)triazole-4-carboxylic 5-cyclopropyl-1-(2-methyl-4-nitr…

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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	8.05	-48.53	0	8	-1	117	287.255	4	↓ MOL2 SDF SMILES Flexibase

37291056

Analogs

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Popular Name: 5-cyclopropyl-1-(2-methyl-3-nitro-phenyl)triazole-4-carboxylic 5-cyclopropyl-1-(2-methyl-3-nitr…

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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)	2.05	7.93	-54.29	0	8	-1	117	287.255	4	↓ MOL2 SDF SMILES Flexibase

37291062

Analogs

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Popular Name: 5-cyclopropyl-1-(4-methyl-3-nitro-phenyl)triazole-4-carboxylic 5-cyclopropyl-1-(4-methyl-3-nitr…

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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	7.81	-56.28	0	8	-1	117	287.255	4	↓ MOL2 SDF SMILES Flexibase

37291073

Analogs

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Popular Name: 5-cyclopropyl-1-(3-nitrophenyl)triazole-4-carboxylic 5-cyclopropyl-1-(3-nitrophenyl)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)	1.67	7.18	-56.97	0	8	-1	117	273.228	4	↓ MOL2 SDF SMILES Flexibase

37291079

Analogs

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Popular Name: 5-cyclopropyl-1-(2-nitrophenyl)triazole-4-carboxylic 5-cyclopropyl-1-(2-nitrophenyl)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)	1.65	7.56	-67.37	0	8	-1	117	273.228	4	↓ MOL2 SDF SMILES Flexibase

37291086

Analogs

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Popular Name: 1-(4-chloro-2-nitro-phenyl)-5-cyclopropyl-triazole-4-carboxylic 1-(4-chloro-2-nitro-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)	2.30	8.16	-60.08	0	8	-1	117	307.673	4	↓ MOL2 SDF SMILES Flexibase

37291092

Analogs

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Popular Name: 5-cyclopropyl-1-(2-methyl-5-nitro-phenyl)triazole-4-carboxylic 5-cyclopropyl-1-(2-methyl-5-nitr…

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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)	2.28	8.05	-52.95	0	8	-1	117	287.255	4	↓ MOL2 SDF SMILES Flexibase

37291098

Analogs

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Popular Name: 5-cyclopropyl-1-(2-methyl-6-nitro-phenyl)triazole-4-carboxylic 5-cyclopropyl-1-(2-methyl-6-nitr…

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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)	2.26	8.43	-67.99	0	8	-1	117	287.255	4	↓ MOL2 SDF SMILES Flexibase

37291104

Analogs

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Popular Name: 5-cyclopropyl-1-(4-methyl-2-nitro-phenyl)triazole-4-carboxylic 5-cyclopropyl-1-(4-methyl-2-nitr…

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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	8.31	-65.27	0	8	-1	117	287.255	4	↓ MOL2 SDF SMILES Flexibase

37291119

Analogs

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Popular Name: 1-(4-bromo-2-nitro-phenyl)-5-cyclopropyl-triazole-4-carboxylic 1-(4-bromo-2-nitro-phenyl)-5-cyc…

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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	8.26	-59.58	0	8	-1	117	352.124	4	↓ MOL2 SDF SMILES Flexibase

37312397

Analogs

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Popular Name: 1-(3-chloro-4-methyl-phenyl)-5-cyclopropyl-triazole-4-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)	2.79	7.59	-50.97	0	5	-1	71	276.703	3	↓ MOL2 SDF SMILES Flexibase

37312399

Analogs

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Popular Name: 1-(5-chloro-2-methyl-phenyl)-5-cyclopropyl-triazole-4-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)	3.00	7.87	-51.88	0	5	-1	71	276.703	3	↓ MOL2 SDF SMILES Flexibase

37312400

Analogs

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Popular Name: 5-cyclopropyl-1-(2-ethylphenyl)triazole-4-carboxylic 5-cyclopropyl-1-(2-ethylphenyl)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)	2.60	8.16	-54.74	0	5	-1	71	256.285	4	↓ MOL2 SDF SMILES Flexibase

37312402

Analogs

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Popular Name: 5-cyclopropyl-1-(3-isopropylphenyl)triazole-4-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)	3.23	8.39	-54.43	0	5	-1	71	270.312	4	↓ MOL2 SDF SMILES Flexibase

37312403

Analogs

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Popular Name: 5-cyclopropyl-1-(4-propylphenyl)triazole-4-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)	2.83	8.7	-53.22	0	5	-1	71	270.312	5	↓ MOL2 SDF SMILES Flexibase

37312404

Analogs

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Popular Name: 5-cyclopropyl-1-(3,5-difluorophenyl)triazole-4-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)	2.20	6.63	-48.23	0	5	-1	71	264.211	3	↓ MOL2 SDF SMILES Flexibase

37312406

Analogs

36666739
36666740
36666741
36666742
36984504

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Popular Name: 5-cyclopropyl-1-(3-fluorophenyl)-1H-1,2,3-triazole-4-carboxylic acid 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)	1.88	6.56	-51.36	0	5	-1	71	246.221	3	↓ MOL2 SDF SMILES Flexibase

37312407

Analogs

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Popular Name: 5-cyclopropyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylic 5-cyclopropyl-1-(3-methylsulfany…

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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	7.49	-56.1	0	5	-1	71	274.325	4	↓ MOL2 SDF SMILES Flexibase

37312408

Analogs

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Popular Name: 1-(4-tert-butylphenyl)-5-cyclopropyl-triazole-4-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)	3.23	8.8	-52.87	0	5	-1	71	284.339	4	↓ MOL2 SDF SMILES Flexibase

37312409

Analogs

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Popular Name: 5-cyclopropyl-1-(2-isopropylphenyl)triazole-4-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)	2.73	8.61	-55.6	0	5	-1	71	270.312	4	↓ MOL2 SDF SMILES Flexibase

37312410

Analogs

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Popular Name: 5-cyclopropyl-1-(2-methoxy-5-methyl-phenyl)triazole-4-carboxylic 5-cyclopropyl-1-(2-methoxy-5-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)	2.38	6.68	-58.86	0	6	-1	80	272.284	4	↓ MOL2 SDF SMILES Flexibase

37312411

Analogs

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Popular Name: 5-cyclopropyl-1-(3-fluoro-4-methyl-phenyl)triazole-4-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)	2.28	7.2	-50.96	0	5	-1	71	260.248	3	↓ MOL2 SDF SMILES Flexibase

37322461

Analogs

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Popular Name: 1-(2-chloro-4-methyl-phenyl)-5-cyclopropyl-triazole-4-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)	2.79	7.84	-55.42	0	5	-1	71	276.703	3	↓ MOL2 SDF SMILES Flexibase

37322463

Analogs

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Popular Name: 1-(2-chloro-4-fluoro-phenyl)-5-cyclopropyl-triazole-4-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)	2.51	7.24	-51.78	0	5	-1	71	280.666	3	↓ MOL2 SDF SMILES Flexibase

37322465

Analogs

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Popular Name: 5-cyclopropyl-1-(3,4-difluorophenyl)triazole-4-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)	1.99	6.6	-48.18	0	5	-1	71	264.211	3	↓ MOL2 SDF SMILES Flexibase

37322466

Analogs

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Popular Name: 5-cyclopropyl-1-(3,5-dimethylphenyl)triazole-4-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)	2.77	7.8	-54.07	0	5	-1	71	256.285	3	↓ MOL2 SDF SMILES Flexibase

37322468

Analogs

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Popular Name: 5-cyclopropyl-1-(3-ethylphenyl)triazole-4-carboxylic 5-cyclopropyl-1-(3-ethylphenyl)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)	2.63	7.91	-54.53	0	5	-1	71	256.285	4	↓ MOL2 SDF SMILES Flexibase

37322470

Analogs

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Popular Name: 5-cyclopropyl-1-(2-methylsulfanylphenyl)triazole-4-carboxylic 5-cyclopropyl-1-(2-methylsulfany…

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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)	2.12	7.67	-59.03	0	5	-1	71	274.325	4	↓ MOL2 SDF SMILES Flexibase

37322472

Analogs

43474281

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Popular Name: 5-cyclopropyl-1-(2-fluoro-4-methyl-phenyl)triazole-4-carboxylic 5-cyclopropyl-1-(2-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)	2.28	7.34	-57.43	0	5	-1	71	260.248	3	↓ MOL2 SDF SMILES Flexibase

37322473

Analogs

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Popular Name: 1-(3-chloro-4-fluoro-phenyl)-5-cyclopropyl-triazole-4-carboxylic 1-(3-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)	2.51	7.06	-48.12	0	5	-1	71	280.666	3	↓ MOL2 SDF SMILES Flexibase

37322475

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-1-(2-fluoro-5-methyl-phenyl)triazole-4-carboxylic 5-cyclopropyl-1-(2-fluoro-5-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)	2.49	7.34	-57.59	0	5	-1	71	260.248	3	↓ MOL2 SDF SMILES Flexibase

37322477

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-chloro-2-fluoro-phenyl)-5-cyclopropyl-triazole-4-carboxylic 1-(3-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)	2.48	7.17	-57.38	0	5	-1	71	280.666	3	↓ MOL2 SDF SMILES Flexibase

37322479

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-1-(4-isopropoxyphenyl)triazole-4-carboxylic 5-cyclopropyl-1-(4-isopropoxyphe…

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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)	2.32	7.32	-52.88	0	6	-1	80	286.311	5	↓ MOL2 SDF SMILES Flexibase

37322480

Analogs

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Popular Name: 5-cyclopropyl-1-(4-iodophenyl)triazole-4-carboxylic 5-cyclopropyl-1-(4-iodophenyl)tr…

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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	7.58	-49.99	0	5	-1	71	354.127	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 183585 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

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Embed Link to Results

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