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ZINC Item

Suppliers, Protomers, & Similar Substances

57934706

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-butylsulfanyl-4-[[(2S)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-5-one 3-butylsulfanyl-4-[[(2S)-tetrahy…

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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	5.41	-10.65	1	5	0	60	257.359	6	↓ MOL2 SDF SMILES Flexibase

57934708

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-butylsulfanyl-4-[[(2R)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-5-one 3-butylsulfanyl-4-[[(2R)-tetrahy…

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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	5.48	-8.13	1	5	0	60	257.359	6	↓ MOL2 SDF SMILES Flexibase

57934799

Analogs

7350467
7350477

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1,5-dimethylhexyl]-2-[[5-oxo-4-[[(2S)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sul N-[(1R)-1,5-dimethylhexyl]-2-[[5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.26	6.86	-13.99	2	7	0	89	370.519	10	↓ MOL2 SDF SMILES Flexibase

57934801

Analogs

7350467
7350477

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1,5-dimethylhexyl]-2-[[5-oxo-4-[[(2S)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sul N-[(1S)-1,5-dimethylhexyl]-2-[[5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.26	6.86	-13.91	2	7	0	89	370.519	10	↓ MOL2 SDF SMILES Flexibase

57934804

Analogs

7350467
7350477

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1,5-dimethylhexyl]-2-[[5-oxo-4-[[(2R)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sul N-[(1R)-1,5-dimethylhexyl]-2-[[5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.26	6.93	-11.92	2	7	0	89	370.519	10	↓ MOL2 SDF SMILES Flexibase

57934808

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1,5-dimethylhexyl]-2-[[5-oxo-4-[[(2R)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sul N-[(1S)-1,5-dimethylhexyl]-2-[[5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.26	6.93	-11.91	2	7	0	89	370.519	10	↓ MOL2 SDF SMILES Flexibase

57934811

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-methylhexyl]-2-[[5-oxo-4-[[(2S)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfany N-[(1R)-1-methylhexyl]-2-[[5-oxo…

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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	6.35	-13.98	2	7	0	89	356.492	10	↓ MOL2 SDF SMILES Flexibase

57934814

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-methylhexyl]-2-[[5-oxo-4-[[(2S)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfany N-[(1S)-1-methylhexyl]-2-[[5-oxo…

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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	6.35	-14.01	2	7	0	89	356.492	10	↓ MOL2 SDF SMILES Flexibase

57934817

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-methylhexyl]-2-[[5-oxo-4-[[(2R)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfany N-[(1R)-1-methylhexyl]-2-[[5-oxo…

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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	6.42	-11.96	2	7	0	89	356.492	10	↓ MOL2 SDF SMILES Flexibase

57934820

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-methylhexyl]-2-[[5-oxo-4-[[(2R)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfany N-[(1S)-1-methylhexyl]-2-[[5-oxo…

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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	6.42	-11.94	2	7	0	89	356.492	10	↓ MOL2 SDF SMILES Flexibase

57934823

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1,4-dimethylpentyl]-2-[[5-oxo-4-[[(2S)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-3-yl]su N-[(1R)-1,4-dimethylpentyl]-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)	1.76	6.07	-14.09	2	7	0	89	356.492	9	↓ MOL2 SDF SMILES Flexibase

57934825

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1,4-dimethylpentyl]-2-[[5-oxo-4-[[(2S)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-3-yl]su N-[(1S)-1,4-dimethylpentyl]-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)	1.76	6.07	-14	2	7	0	89	356.492	9	↓ MOL2 SDF SMILES Flexibase

57934827

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1,4-dimethylpentyl]-2-[[5-oxo-4-[[(2R)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-3-yl]su N-[(1R)-1,4-dimethylpentyl]-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)	1.76	6.14	-12	2	7	0	89	356.492	9	↓ MOL2 SDF SMILES Flexibase

57934830

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1,4-dimethylpentyl]-2-[[5-oxo-4-[[(2R)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-3-yl]su N-[(1S)-1,4-dimethylpentyl]-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)	1.76	6.14	-11.9	2	7	0	89	356.492	9	↓ MOL2 SDF SMILES Flexibase

68901813

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-2-[[5-oxo-4-[[(2S)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamid N,N-dimethyl-2-[[5-oxo-4-[[(2S)-…

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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	3.4	-14.51	1	7	0	80	286.357	5	↓ MOL2 SDF SMILES Flexibase

68901818

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-2-[[5-oxo-4-[[(2R)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamid N,N-dimethyl-2-[[5-oxo-4-[[(2R)-…

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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	3.47	-12.5	1	7	0	80	286.357	5	↓ MOL2 SDF SMILES Flexibase

68901955

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1,2-dimethylpropyl]-2-[[5-oxo-4-[[(2S)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-3-yl]su N-[(1R)-1,2-dimethylpropyl]-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)	0.95	4.24	-13.85	2	7	0	89	328.438	7	↓ MOL2 SDF SMILES Flexibase

68901961

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1,2-dimethylpropyl]-2-[[5-oxo-4-[[(2S)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-3-yl]su N-[(1S)-1,2-dimethylpropyl]-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)	0.95	4.54	-13.99	2	7	0	89	328.438	7	↓ MOL2 SDF SMILES Flexibase

68901972

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1,2-dimethylpropyl]-2-[[5-oxo-4-[[(2R)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-3-yl]su N-[(1R)-1,2-dimethylpropyl]-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)	0.95	4.31	-11.74	2	7	0	89	328.438	7	↓ MOL2 SDF SMILES Flexibase

68901980

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1,2-dimethylpropyl]-2-[[5-oxo-4-[[(2R)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-3-yl]su N-[(1S)-1,2-dimethylpropyl]-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)	0.95	4.61	-11.88	2	7	0	89	328.438	7	↓ MOL2 SDF SMILES Flexibase

68902168

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)	1.00	5.51	-12.18	1	7	0	86	301.368	7	↓ MOL2 SDF SMILES Flexibase

68902179

Analogs

Draw Identity 99% 90% 80% 70%

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)	1.00	5.57	-9.96	1	7	0	86	301.368	7	↓ MOL2 SDF SMILES Flexibase

68902539

Analogs

8247750
8247752

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diethyl-2-[[5-oxo-4-[[(2S)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide N,N-diethyl-2-[[5-oxo-4-[[(2S)-t…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.50	5.31	-13.84	1	7	0	80	314.411	7	↓ MOL2 SDF SMILES Flexibase

68902550

Analogs

8247750
8247752

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diethyl-2-[[5-oxo-4-[[(2R)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide N,N-diethyl-2-[[5-oxo-4-[[(2R)-t…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.50	5.38	-11.87	1	7	0	80	314.411	7	↓ MOL2 SDF SMILES Flexibase

68902575

Analogs

8247750
8247752

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-2-[[5-oxo-4-[[(2S)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide N-butyl-2-[[5-oxo-4-[[(2S)-tetra…

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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)	0.94	3.78	-14.17	2	7	0	89	314.411	8	↓ MOL2 SDF SMILES Flexibase

68902585

Analogs

8247750
8247752

Draw Identity 99% 90% 80% 70%

Popular Name: N-butyl-2-[[5-oxo-4-[[(2R)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide N-butyl-2-[[5-oxo-4-[[(2R)-tetra…

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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)	0.94	3.84	-12.04	2	7	0	89	314.411	8	↓ MOL2 SDF SMILES Flexibase

68902594

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diallyl-2-[[5-oxo-4-[[(2S)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide N,N-diallyl-2-[[5-oxo-4-[[(2S)-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)	1.04	6.46	-13.45	1	7	0	80	338.433	9	↓ MOL2 SDF SMILES Flexibase

68902600

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diallyl-2-[[5-oxo-4-[[(2R)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide N,N-diallyl-2-[[5-oxo-4-[[(2R)-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)	1.04	6.53	-11.57	1	7	0	80	338.433	9	↓ MOL2 SDF SMILES Flexibase

68902648

Analogs

8247750
8247752

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-2-[[5-oxo-4-[[(2S)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide N-allyl-2-[[5-oxo-4-[[(2S)-tetra…

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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)	0.15	2.79	-14.03	2	7	0	89	298.368	7	↓ MOL2 SDF SMILES Flexibase

68902658

Analogs

8247750
8247752

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-2-[[5-oxo-4-[[(2R)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide N-allyl-2-[[5-oxo-4-[[(2R)-tetra…

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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)	0.15	2.86	-11.98	2	7	0	89	298.368	7	↓ MOL2 SDF SMILES Flexibase

68902685

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)	1.44	5.91	-11.79	1	7	0	86	315.395	7	↓ MOL2 SDF SMILES Flexibase

68902695

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)	1.44	5.97	-9.49	1	7	0	86	315.395	7	↓ MOL2 SDF SMILES Flexibase

68902743

Analogs

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Popular Name: 4-[[5-oxo-4-[[(2R)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butanenitrile 4-[[5-oxo-4-[[(2R)-tetrahydrofur…

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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)	0.12	5.2	-14.52	1	6	0	84	268.342	6	↓ MOL2 SDF SMILES Flexibase

68902750

Analogs

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Popular Name: 4-[[5-oxo-4-[[(2S)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]butanenitrile 4-[[5-oxo-4-[[(2S)-tetrahydrofur…

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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)	0.12	5.15	-18	1	6	0	84	268.342	6	↓ MOL2 SDF SMILES Flexibase

68902836

Analogs

8247750
8247752

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Popular Name: 2-[[5-oxo-4-[[(2S)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propyl-acetamide 2-[[5-oxo-4-[[(2S)-tetrahydrofur…

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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)	0.38	3	-14.24	2	7	0	89	300.384	7	↓ MOL2 SDF SMILES Flexibase

68902844

Analogs

8247750
8247752

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-oxo-4-[[(2R)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propyl-acetamide 2-[[5-oxo-4-[[(2R)-tetrahydrofur…

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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)	0.38	3.07	-12.12	2	7	0	89	300.384	7	↓ MOL2 SDF SMILES Flexibase

68902853

Analogs

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Popular Name: N-[(1S)-2-methoxy-1-methyl-ethyl]-2-[[5-oxo-4-[[(2S)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-3 N-[(1S)-2-methoxy-1-methyl-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)	-0.18	2.25	-13.82	2	8	0	98	330.41	8	↓ MOL2 SDF SMILES Flexibase

68902859

Analogs

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Popular Name: N-[(1R)-2-methoxy-1-methyl-ethyl]-2-[[5-oxo-4-[[(2S)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-3 N-[(1R)-2-methoxy-1-methyl-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)	-0.18	2.25	-13.86	2	8	0	98	330.41	8	↓ MOL2 SDF SMILES Flexibase

68902866

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-methoxy-1-methyl-ethyl]-2-[[5-oxo-4-[[(2R)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-3 N-[(1S)-2-methoxy-1-methyl-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)	-0.18	2.32	-11.71	2	8	0	98	330.41	8	↓ MOL2 SDF SMILES Flexibase

68902873

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-methoxy-1-methyl-ethyl]-2-[[5-oxo-4-[[(2R)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-3 N-[(1R)-2-methoxy-1-methyl-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)	-0.18	2.32	-11.78	2	8	0	98	330.41	8	↓ MOL2 SDF SMILES Flexibase

68902927

Analogs

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Popular Name: N-ethyl-N-(2-methylallyl)-2-[[5-oxo-4-[[(2S)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulf N-ethyl-N-(2-methylallyl)-2-[[5-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.31	6.45	-13.74	1	7	0	80	340.449	8	↓ MOL2 SDF SMILES Flexibase

68902932

Analogs

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Popular Name: N-ethyl-N-(2-methylallyl)-2-[[5-oxo-4-[[(2R)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulf N-ethyl-N-(2-methylallyl)-2-[[5-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.31	6.52	-11.77	1	7	0	80	340.449	8	↓ MOL2 SDF SMILES Flexibase

68903478

Analogs

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Popular Name: 3-(2-methylallylsulfanyl)-4-[[(2S)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-5-one 3-(2-methylallylsulfanyl)-4-[[(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)	1.59	5.08	-10.56	1	5	0	60	255.343	5	↓ MOL2 SDF SMILES Flexibase

68903486

Analogs

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Popular Name: 3-(2-methylallylsulfanyl)-4-[[(2R)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-5-one 3-(2-methylallylsulfanyl)-4-[[(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)	1.59	5.16	-8.21	1	5	0	60	255.343	5	↓ MOL2 SDF SMILES Flexibase

68903685

Analogs

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Popular Name: butyl 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)	1.70	6.38	-11.98	1	7	0	86	315.395	9	↓ MOL2 SDF SMILES Flexibase

68903695

Analogs

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Popular Name: butyl 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)	1.70	6.45	-9.71	1	7	0	86	315.395	9	↓ MOL2 SDF SMILES Flexibase

68903826

Analogs

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

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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)	0.54	4.28	-12.52	1	6	0	84	254.315	4	↓ MOL2 SDF SMILES Flexibase

68903831

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[5-oxo-4-[[(2S)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (2R)-2-[[5-oxo-4-[[(2S)-tetrahyd…

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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)	0.54	4.28	-12.52	1	6	0	84	254.315	4	↓ MOL2 SDF SMILES Flexibase

68903837

Analogs

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Popular Name: (2S)-2-[[5-oxo-4-[[(2R)-tetrahydrofuran-2-yl]methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (2S)-2-[[5-oxo-4-[[(2R)-tetrahyd…

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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)	0.54	4.35	-9.8	1	6	0	84	254.315	4	↓ MOL2 SDF SMILES Flexibase

68903842

Analogs

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

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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)	0.54	4.34	-9.87	1	6	0	84	254.315	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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SQL Query Was

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