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ZINC Item

Suppliers, Protomers, & Similar Substances

61700804

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitro-aniline 4-methyl-N-[(4-methyl-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)	1.16	7.51	-16.05	1	7	0	89	247.258	4	↓ MOL2 SDF SMILES Flexibase

61701095

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitro-aniline 4-methyl-N-[(1S)-1-(4-methyl-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)	1.72	8.06	-17.39	1	7	0	89	261.285	4	↓ MOL2 SDF SMILES Flexibase

61701096

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-nitro-aniline 4-methyl-N-[(1R)-1-(4-methyl-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)	1.72	8.06	-17.49	1	7	0	89	261.285	4	↓ MOL2 SDF SMILES Flexibase

61701936

Analogs

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Popular Name: 4-methyl-N1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,3-diamine 4-methyl-N1-[(4-methyl-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)	0.68	4.81	-11.12	3	5	0	69	217.276	3	↓ MOL2 SDF SMILES Flexibase

61701937

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,3-diamine 4-methyl-N1-[(1S)-1-(4-methyl-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)	1.24	5.37	-11.43	3	5	0	69	231.303	3	↓ MOL2 SDF SMILES Flexibase

61701938

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,3-diamine 4-methyl-N1-[(1R)-1-(4-methyl-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)	1.24	5.37	-11.49	3	5	0	69	231.303	3	↓ MOL2 SDF SMILES Flexibase

26706335

Analogs

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Popular Name: 1-[4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-3-nitro-phenyl]ethanone 1-[4-[(4-methyl-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)	0.61	7.24	-23.97	1	8	0	106	275.268	5	↓ MOL2 SDF SMILES Flexibase

26706339

Analogs

37984117

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dinitro-aniline N-[(4-methyl-1,2,4-triazol-3-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)	0.67	7.53	-19.33	1	10	0	134	278.228	5	↓ MOL2 SDF SMILES Flexibase

26706381

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline N-[(4-methyl-1,2,4-triazol-3-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)	1.60	7.88	-16.42	1	7	0	89	301.228	5	↓ MOL2 SDF SMILES Flexibase

26706397

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-3-nitro-benzamide 4-[(4-methyl-1,2,4-triazol-3-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)	-0.47	3.6	-28.02	3	9	0	132	276.256	5	↓ MOL2 SDF SMILES Flexibase

26706528

Analogs

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Popular Name: 4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-3-nitro-benzonitrile 4-[(4-methyl-1,2,4-triazol-3-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)	0.46	7.25	-19.49	1	8	0	112	258.241	4	↓ MOL2 SDF SMILES Flexibase

52841467

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-benzene-1,2-diamine N1-[(4-methyl-1,2,4-triazol-3-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)	0.19	5.03	-16.1	3	8	0	115	248.246	4	↓ MOL2 SDF SMILES Flexibase

52841469

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitro-benzene-1,2-diamine N1-[(1S)-1-(4-methyl-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)	0.75	5.58	-15.44	3	8	0	115	262.273	4	↓ MOL2 SDF SMILES Flexibase

52841471

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitro-benzene-1,2-diamine N1-[(1R)-1-(4-methyl-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)	0.75	5.57	-15.46	3	8	0	115	262.273	4	↓ MOL2 SDF SMILES Flexibase

52858308

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]benzonitrile 5-chloro-2-[[(1S)-1-(4-methyl-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)	1.74	7.64	-16.97	1	5	0	67	261.716	3	↓ MOL2 SDF SMILES Flexibase

52858309

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]benzonitrile 5-chloro-2-[[(1R)-1-(4-methyl-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)	1.74	7.63	-17.05	1	5	0	67	261.716	3	↓ MOL2 SDF SMILES Flexibase

52859113

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide 5-chloro-2-[(4-methyl-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)	1.23	5.93	-22	3	5	0	69	281.772	4	↓ MOL2 SDF SMILES Flexibase

52859116

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]benzenecarbothioamide 5-chloro-2-[[(1S)-1-(4-methyl-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)	1.78	6.47	-20.91	3	5	0	69	295.799	4	↓ MOL2 SDF SMILES Flexibase

52859117

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]benzenecarbothioamide 5-chloro-2-[[(1R)-1-(4-methyl-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)	1.78	6.45	-20.66	3	5	0	69	295.799	4	↓ MOL2 SDF SMILES Flexibase

52907900

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide 2-chloro-6-[(4-methyl-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)	1.20	5.84	-17.13	3	5	0	69	281.772	4	↓ MOL2 SDF SMILES Flexibase

52907902

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]benzenecarbothioamide 2-chloro-6-[[(1S)-1-(4-methyl-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	6.37	-21.71	3	5	0	69	295.799	4	↓ MOL2 SDF SMILES Flexibase

52907904

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]benzenecarbothioamide 2-chloro-6-[[(1R)-1-(4-methyl-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	6.35	-22.24	3	5	0	69	295.799	4	↓ MOL2 SDF SMILES Flexibase

36157706

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]-6-fluoro-benzonitrile 2-[(4,5-dimethyl-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)	0.73	6.41	-17.84	1	5	0	67	245.261	3	↓ MOL2 SDF SMILES Flexibase

59312066

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-amino-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide 2-[[4-amino-5-[(4-methoxyanilino…

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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)	-0.09	0.74	-13.14	5	8	0	121	308.367	7	↓ MOL2 SDF SMILES Flexibase

59312067

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-amino-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethyl-acetamide 2-[[4-amino-5-[(4-methoxyanilino…

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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)	1.28	6.13	-13.11	3	8	0	98	364.475	9	↓ MOL2 SDF SMILES Flexibase

59312073

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-amino-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butyl-acetamide 2-[[4-amino-5-[(4-methoxyanilino…

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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)	1.47	4.36	-12.7	4	8	0	107	364.475	8	↓ MOL2 SDF SMILES Flexibase

59312170

Analogs

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Popular Name: 2-[[4-amino-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-isopropyl-acetamide 2-[[4-amino-5-[(4-methoxyanilino…

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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	3.86	-13.32	4	8	0	107	350.448	8	↓ MOL2 SDF SMILES Flexibase

59312200

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)	1.04	4.69	-10.84	3	8	0	104	323.378	8	↓ MOL2 SDF SMILES Flexibase

59312201

Analogs

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Popular Name: ethyl 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)	1.42	5.61	-11.32	3	8	0	104	337.405	9	↓ MOL2 SDF SMILES Flexibase

59312203

Analogs

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Popular Name: isopropyl isopropyl

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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	6.32	-11.33	3	8	0	104	351.432	9	↓ MOL2 SDF SMILES Flexibase

59312205

Analogs

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Popular Name: isobutyl isobutyl

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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	7.06	-10.98	3	8	0	104	365.459	10	↓ MOL2 SDF SMILES Flexibase

59312206

Analogs

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Popular Name: 3-ethylsulfanyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-4-amine 3-ethylsulfanyl-5-[(4-methoxyani…

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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)	1.56	4.66	-9.63	3	6	0	78	279.369	6	↓ MOL2 SDF SMILES Flexibase

59312207

Analogs

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Popular Name: 3-isopropylsulfanyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-4-amine 3-isopropylsulfanyl-5-[(4-methox…

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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	5.41	-9.47	3	6	0	78	293.396	6	↓ MOL2 SDF SMILES Flexibase

59312208

Analogs

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Popular Name: 3-allylsulfanyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-4-amine 3-allylsulfanyl-5-[(4-methoxyani…

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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)	1.82	5.23	-9.09	3	6	0	78	291.38	7	↓ MOL2 SDF SMILES Flexibase

59312209

Analogs

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Popular Name: 2-[[4-amino-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile 2-[[4-amino-5-[(4-methoxyanilino…

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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	4.4	-11.57	3	7	0	102	290.352	6	↓ MOL2 SDF SMILES Flexibase

59312210

Analogs

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Popular Name: 3-isobutylsulfanyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-4-amine 3-isobutylsulfanyl-5-[(4-methoxy…

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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	6.03	-9.38	3	6	0	78	307.423	7	↓ MOL2 SDF SMILES Flexibase

59312218

Analogs

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Popular Name: 3-[(4-methoxyanilino)methyl]-5-propylsulfanyl-1,2,4-triazol-4-amine 3-[(4-methoxyanilino)methyl]-5-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)	2.06	5.45	-9.48	3	6	0	78	293.396	7	↓ MOL2 SDF SMILES Flexibase

59312220

Analogs

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Popular Name: tert-butyl tert-butyl

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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)	2.23	6.73	-10.94	3	8	0	104	365.459	9	↓ MOL2 SDF SMILES Flexibase

59312221

Analogs

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Popular Name: ethyl 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)	1.78	6.36	-10.73	3	8	0	104	351.432	9	↓ MOL2 SDF SMILES Flexibase

59312222

Analogs

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Popular Name: ethyl 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)	1.78	6.35	-10.64	3	8	0	104	351.432	9	↓ MOL2 SDF SMILES Flexibase

59312223

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-butylsulfanyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-4-amine 3-butylsulfanyl-5-[(4-methoxyani…

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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)	2.62	6.23	-9.34	3	6	0	78	307.423	8	↓ MOL2 SDF SMILES Flexibase

15019753

Analogs

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Popular Name: N,N-diethyl-2-[[4-methyl-5-[(methylsulfonyl-phenyl-amino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetami N,N-diethyl-2-[[4-methyl-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)	1.46	8.01	-16.49	0	8	0	88	411.553	9	↓ MOL2 SDF SMILES Flexibase

15019783

Analogs

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Popular Name: 2-[[4-methyl-5-[(methylsulfonyl-phenyl-amino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-sec-butyl-acetam 2-[[4-methyl-5-[(methylsulfonyl-…

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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	6.72	-16.76	1	8	0	97	411.553	9	↓ MOL2 SDF SMILES Flexibase

15019784

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-methyl-5-[(methylsulfonyl-phenyl-amino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-sec-butyl-acetam 2-[[4-methyl-5-[(methylsulfonyl-…

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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	6.74	-16.61	1	8	0	97	411.553	9	↓ MOL2 SDF SMILES Flexibase

15019832

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-ethyl-5-[(methylsulfonyl-phenyl-amino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide 2-[[4-ethyl-5-[(methylsulfonyl-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)	0.47	3.22	-24.03	2	8	0	111	369.472	8	↓ MOL2 SDF SMILES Flexibase

15019904

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4-methyl-5-{[(methylsulfonyl)(phenyl)amino]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid [(4-methyl-5-{[(methylsulfonyl)(…

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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)	0.60	5.58	-52.66	0	8	-1	108	355.421	7	↓ MOL2 SDF SMILES Flexibase

62656603

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-fluoro-5-(trifluoromethyl)aniline N-[(4,5-dimethyl-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)	1.90	7.07	-11.32	1	4	0	43	288.248	4	↓ MOL2 SDF SMILES Flexibase

62787382

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]benzoic 4-chloro-2-[[(1S)-1-(4-methyl-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)	2.08	8.01	-58.31	1	6	-1	83	279.707	4	↓ MOL2 SDF SMILES Flexibase

62787383

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]benzoic 4-chloro-2-[[(1R)-1-(4-methyl-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)	2.08	8.08	-58.58	1	6	-1	83	279.707	4	↓ MOL2 SDF SMILES Flexibase

62787395

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoic 4-chloro-2-[(4-methyl-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)	1.52	7.49	-51.05	1	6	-1	83	265.68	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.52	5.49	-13.64	2	6	0	80	266.688	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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