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ZINC Item

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49627882

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[2-(1H-1,2,4-triazol-5-yls…

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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	8.31	-53.35	1	5	-1	82	260.298	5	↓ MOL2 SDF SMILES Flexibase

49627883

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[4-(1H-1,2,4-triazol-5-yls…

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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	8.45	-50.62	1	5	-1	82	260.298	5	↓ MOL2 SDF SMILES Flexibase

49627884

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[4-methoxy-3-(1H-1,2,4-tri…

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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	7.82	-51.29	1	6	-1	91	290.324	6	↓ MOL2 SDF SMILES Flexibase

49627885

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[2-methoxy-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[2-methoxy-5-(1H-1,2,4-tri…

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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)	1.68	7.8	-56.37	1	6	-1	91	290.324	6	↓ MOL2 SDF SMILES Flexibase

49627886

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[3-fluoro-4-(1H-1,2,4-tria…

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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	8.48	-50.01	1	5	-1	82	278.288	5	↓ MOL2 SDF SMILES Flexibase

49627887

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[3-(1H-1,2,4-triazol-5-yls…

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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	8.44	-51.21	1	5	-1	82	260.298	5	↓ MOL2 SDF SMILES Flexibase

49627888

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[5-fluoro-2-(1H-1,2,4-tria…

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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	8.38	-51.73	1	5	-1	82	278.288	5	↓ MOL2 SDF SMILES Flexibase

49627889

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[2-fluoro-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[2-fluoro-5-(1H-1,2,4-tria…

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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	8.49	-53.06	1	5	-1	82	278.288	5	↓ MOL2 SDF SMILES Flexibase

49628122

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[2-[(5-methyl-4H-1,2,4-tri…

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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)	1.74	8.18	-54.09	1	5	-1	82	274.325	5	↓ MOL2 SDF SMILES Flexibase

49628123

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[4-[(5-methyl-4H-1,2,4-tri…

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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)	1.96	8.33	-50.94	1	5	-1	82	274.325	5	↓ MOL2 SDF SMILES Flexibase

49628124

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-methoxy-3-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[4-methoxy-3-[(5-methyl-4H…

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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	7.69	-51.72	1	6	-1	91	304.351	6	↓ MOL2 SDF SMILES Flexibase

49628125

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[2-methoxy-5-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[2-methoxy-5-[(5-methyl-4H…

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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)	1.77	7.68	-56.8	1	6	-1	91	304.351	6	↓ MOL2 SDF SMILES Flexibase

49628126

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[3-fluoro-4-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[3-fluoro-4-[(5-methyl-4H-…

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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)	2.06	8.35	-50.31	1	5	-1	82	292.315	5	↓ MOL2 SDF SMILES Flexibase

49628127

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[3-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[3-[(5-methyl-4H-1,2,4-tri…

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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	8.32	-51.53	1	5	-1	82	274.325	5	↓ MOL2 SDF SMILES Flexibase

49628128

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[5-fluoro-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[5-fluoro-2-[(5-methyl-4H-…

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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	8.25	-52.36	1	5	-1	82	292.315	5	↓ MOL2 SDF SMILES Flexibase

49628129

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[2-fluoro-5-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[2-fluoro-5-[(5-methyl-4H-…

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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	8.36	-53.42	1	5	-1	82	292.315	5	↓ MOL2 SDF SMILES Flexibase

30831862

Analogs

42900250
42900252
42907399
42907402

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1R)-1-phenylethyl]sulfanyl-4H-1,2,4-triazole 3-[(1R)-1-phenylethyl]sulfanyl-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)	2.27	7.11	-7.96	1	3	0	42	205.286	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	7.01	-38.32	0	3	-1	40	204.278	3	↓ MOL2 SDF SMILES Flexibase

30831863

Analogs

42900250
42900252
42907399
42907402

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1S)-1-phenylethyl]sulfanyl-4H-1,2,4-triazole 3-[(1S)-1-phenylethyl]sulfanyl-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)	2.27	7.11	-7.95	1	3	0	42	205.286	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	7.01	-38.34	0	3	-1	40	204.278	3	↓ MOL2 SDF SMILES Flexibase

33816149

Analogs

42340879
49372317
6552904

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3-bromophenyl)methylsulfanyl]-1H-1,2,4-triazole 5-[(3-bromophenyl)methylsulfanyl…

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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)	2.69	7.19	-6.16	1	3	0	42	270.155	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	7.03	-37.85	0	3	-1	40	269.147	3	↓ MOL2 SDF SMILES Flexibase

11808478

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5-propyl-4H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide 4-[(5-propyl-4H-1,2,4-triazol-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)	1.89	4.63	-12.06	3	5	0	85	276.365	6	↓ MOL2 SDF SMILES Flexibase

11990302

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluorobenzyl 1H-1,2,4-triazol-3-yl sulfide 2-fluorobenzyl 1H-1,2,4-triazol-…

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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	6.63	-6.89	1	3	0	42	209.249	3	↓ MOL2 SDF SMILES Flexibase

11990825

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole 3-ethyl-5-[(4-fluorophenyl)methy…

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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	7.15	-6.37	1	3	0	42	237.303	4	↓ MOL2 SDF SMILES Flexibase

11990826

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2-chloro-6-fluoro-phenyl)methylsulfanyl]-5-ethyl-2H-1,2,4-triazole 3-[(2-chloro-6-fluoro-phenyl)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)	3.31	-1.15	-7	1	3	0	42	271.748	4	↓ MOL2 SDF SMILES Flexibase

11990827

Analogs

48406443
5556407

Draw Identity 99% 90% 80% 70%

Popular Name: 3-ethyl-5-(m-tolylmethylsulfanyl)-1H-1,2,4-triazole 3-ethyl-5-(m-tolylmethylsulfanyl…

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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)	2.99	-1.37	-5.56	1	3	0	42	233.34	4	↓ MOL2 SDF SMILES Flexibase

53613760

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-methyl-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine (2R)-N-methyl-2-phenyl-2-(1H-1,2…

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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)	1.68	6.54	-38.42	3	4	1	58	235.336	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	6.2	-41.61	2	4	0	56	234.328	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	4.86	-39.12	1	4	-1	52	233.32	5	↓ MOL2 SDF SMILES Flexibase

53613763

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-methyl-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine (2S)-N-methyl-2-phenyl-2-(1H-1,2…

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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)	1.68	6.44	-38.42	3	4	1	58	235.336	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	4.86	-39.71	1	4	-1	52	233.32	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	6.13	-41.58	2	4	0	56	234.328	5	↓ MOL2 SDF SMILES Flexibase

53647554

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-methyl-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-ethanamine (2R)-N-methyl-2-[(5-methyl-4H-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)	1.76	6.4	-38.84	3	4	1	58	249.363	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	4.9	-5.9	2	4	0	54	248.355	5	↓ MOL2 SDF SMILES Flexibase

53647555

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-methyl-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-ethanamine (2S)-N-methyl-2-[(5-methyl-4H-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)	1.76	6.31	-38.71	3	4	1	58	249.363	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	4.97	-5.49	2	4	0	54	248.355	5	↓ MOL2 SDF SMILES Flexibase

36964704

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-bromo-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)aniline 3-bromo-2-(1H-1,2,4-triazol-5-yl…

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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)	2.10	5.1	-6.48	3	4	0	68	285.17	3	↓ MOL2 SDF SMILES Flexibase

36964973

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2-chloro-5-nitro-phenyl)methylsulfanyl]-1H-1,2,4-triazole 5-[(2-chloro-5-nitro-phenyl)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)	2.47	7.74	-8.29	1	6	0	87	270.701	4	↓ MOL2 SDF SMILES Flexibase

37065966

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)aniline 4-ethoxy-3-(1H-1,2,4-triazol-5-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)	1.34	4.76	-7.32	3	5	0	77	250.327	5	↓ MOL2 SDF SMILES Flexibase

69131749

Analogs

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Popular Name: N-pentyl-4-(4H-1,2,4-triazol-3-ylsulfanylmethyl)benzamide N-pentyl-4-(4H-1,2,4-triazol-3-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)	3.04	8.04	-11.43	2	5	0	71	304.419	8	↓ MOL2 SDF SMILES Flexibase

69562464

Analogs

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Popular Name: (2S)-2-(4-bromophenyl)-2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide (2S)-2-(4-bromophenyl)-2-[(5-eth…

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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	4.48	-11.43	3	5	0	85	341.234	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.09	4.24	-47	2	5	-1	83	340.226	5	↓ MOL2 SDF SMILES Flexibase

69562467

Analogs

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Popular Name: (2R)-2-(4-bromophenyl)-2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide (2R)-2-(4-bromophenyl)-2-[(5-eth…

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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	4.54	-11.18	3	5	0	85	341.234	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.09	4.26	-47.62	2	5	-1	83	340.226	5	↓ MOL2 SDF SMILES Flexibase

55019446

Analogs

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Popular Name: (3R)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine (3R)-3-phenyl-3-(1H-1,2,4-triazo…

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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)	0.97	5.23	-51.85	4	4	1	69	235.336	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.97	5.01	-64.35	3	4	0	68	234.328	5	↓ MOL2 SDF SMILES Flexibase

55019448

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Popular Name: (3S)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine (3S)-3-phenyl-3-(1H-1,2,4-triazo…

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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)	0.97	5.24	-51.86	4	4	1	69	235.336	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.97	5.01	-64.36	3	4	0	68	234.328	5	↓ MOL2 SDF SMILES Flexibase

55019574

Analogs

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Popular Name: (3S)-3-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-3-phenyl-propan-1-amine (3S)-3-[(5-methyl-4H-1,2,4-triaz…

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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	5.11	-52.34	4	4	1	69	249.363	5	↓ MOL2 SDF SMILES Flexibase

55019576

Analogs

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Popular Name: (3R)-3-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-3-phenyl-propan-1-amine (3R)-3-[(5-methyl-4H-1,2,4-triaz…

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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	5.12	-52.25	4	4	1	69	249.363	5	↓ MOL2 SDF SMILES Flexibase

55022360

Analogs

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Popular Name: (3R)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanenitrile (3R)-3-phenyl-3-(1H-1,2,4-triazo…

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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)	1.35	7.58	-10.52	1	4	0	65	230.296	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	7.37	-42.67	0	4	-1	64	229.288	4	↓ MOL2 SDF SMILES Flexibase

55022362

Analogs

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Popular Name: (3S)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanenitrile (3S)-3-phenyl-3-(1H-1,2,4-triazo…

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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)	1.35	7.6	-10.49	1	4	0	65	230.296	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	7.38	-42.58	0	4	-1	64	229.288	4	↓ MOL2 SDF SMILES Flexibase

55022755

Analogs

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Popular Name: (3R)-N'-hydroxy-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamidine (3R)-N'-hydroxy-3-phenyl-3-(1H-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)	1.18	4.28	-9.5	4	6	0	100	263.326	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.18	3.99	-45.22	3	6	-1	98	262.318	5	↓ MOL2 SDF SMILES Flexibase

55022757

Analogs

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Popular Name: (3S)-N'-hydroxy-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamidine (3S)-N'-hydroxy-3-phenyl-3-(1H-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)	1.18	4.28	-9.5	4	6	0	100	263.326	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.18	3.99	-45.19	3	6	-1	98	262.318	5	↓ MOL2 SDF SMILES Flexibase

55022939

Analogs

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Popular Name: (3S)-3-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-3-phenyl-propanenitrile (3S)-3-[(5-methyl-4H-1,2,4-triaz…

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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)	1.44	7.46	-10.94	1	4	0	65	244.323	4	↓ MOL2 SDF SMILES Flexibase

55022941

Analogs

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Popular Name: (3R)-3-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-3-phenyl-propanenitrile (3R)-3-[(5-methyl-4H-1,2,4-triaz…

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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)	1.44	7.46	-10.94	1	4	0	65	244.323	4	↓ MOL2 SDF SMILES Flexibase

55023145

Analogs

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Popular Name: (3S)-N'-hydroxy-3-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-3-phenyl-propanamidine (3S)-N'-hydroxy-3-[(5-methyl-4H-…

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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)	1.27	4.1	-10	4	6	0	100	277.353	5	↓ MOL2 SDF SMILES Flexibase

55023147

Analogs

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Popular Name: (3R)-N'-hydroxy-3-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-3-phenyl-propanamidine (3R)-N'-hydroxy-3-[(5-methyl-4H-…

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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)	1.27	4	-10.15	4	6	0	100	277.353	5	↓ MOL2 SDF SMILES Flexibase

55024078

Analogs

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Popular Name: (3R)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamidine (3R)-3-phenyl-3-(1H-1,2,4-triazo…

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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)	1.25	4.73	-42.25	5	5	1	93	248.335	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	4.51	-49.39	4	5	0	91	247.327	5	↓ MOL2 SDF SMILES Flexibase

55024080

Analogs

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Popular Name: (3S)-3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamidine (3S)-3-phenyl-3-(1H-1,2,4-triazo…

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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)	1.25	4.74	-42.22	5	5	1	93	248.335	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	4.51	-49.47	4	5	0	91	247.327	5	↓ MOL2 SDF SMILES Flexibase

55024336

Analogs

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Popular Name: (3S)-3-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-3-phenyl-propanamidine (3S)-3-[(5-methyl-4H-1,2,4-triaz…

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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)	1.34	4.59	-42.49	5	5	1	93	262.362	5	↓ MOL2 SDF SMILES Flexibase

55024339

Analogs

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Popular Name: (3R)-3-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-3-phenyl-propanamidine (3R)-3-[(5-methyl-4H-1,2,4-triaz…

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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)	1.34	4.69	-42.59	5	5	1	93	262.362	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1965
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 = 1965 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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