UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[(4-benzyl-3-methyl-5-thioxo-1,2,4-triazol-1-yl)methyl-methyl-amino]-N-(3-methoxypropyl)acetamide 2-[(4-benzyl-3-methyl-5-thioxo-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.08 10.13 -45.39 2 7 1 66 378.522 10 ↓
Mid Mid (pH 6-8) 1.08 7.69 -19.51 1 7 0 64 377.514 10 ↓

Analogs

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Popular Name: 4-[(1S)-1-(4-fluorophenyl)ethyl]-5-methyl-1,2,4-triazole-3-thiol 4-[(1S)-1-(4-fluorophenyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.66 7.95 -12.28 1 3 0 34 237.303 2 ↓
Mid Mid (pH 6-8) 2.38 8.06 -45.73 0 3 -1 31 236.295 2 ↓

Analogs

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Popular Name: 4-[(1R)-1-(4-fluorophenyl)ethyl]-5-methyl-1,2,4-triazole-3-thiol 4-[(1R)-1-(4-fluorophenyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.66 7.59 -13.95 1 3 0 34 237.303 2 ↓
Mid Mid (pH 6-8) 2.38 7.6 -44.58 0 3 -1 31 236.295 2 ↓

Analogs

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Popular Name: 5-ethyl-4-[(1S)-1-(4-fluorophenyl)ethyl]-1,2,4-triazole-3-thiol 5-ethyl-4-[(1S)-1-(4-fluoropheny…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.23 8.73 -11.67 1 3 0 34 251.33 3 ↓
Mid Mid (pH 6-8) 2.96 8.2 -44.21 0 3 -1 31 250.322 3 ↓

Analogs

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Popular Name: 5-ethyl-4-[(1R)-1-(4-fluorophenyl)ethyl]-1,2,4-triazole-3-thiol 5-ethyl-4-[(1R)-1-(4-fluoropheny…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.23 8.43 -13.46 1 3 0 34 251.33 3 ↓
Mid Mid (pH 6-8) 2.96 8.21 -44.3 0 3 -1 31 250.322 3 ↓

Analogs

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Popular Name: 4-[(1S)-1-(4-fluorophenyl)ethyl]-5-isopropyl-1,2,4-triazole-3-thiol 4-[(1S)-1-(4-fluorophenyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.71 8.74 -12.19 1 3 0 34 265.357 3 ↓
Mid Mid (pH 6-8) 3.44 8.99 -45.93 0 3 -1 31 264.349 3 ↓

Analogs

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Popular Name: 4-[(1R)-1-(4-fluorophenyl)ethyl]-5-isopropyl-1,2,4-triazole-3-thiol 4-[(1R)-1-(4-fluorophenyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.71 8.81 -11.05 1 3 0 34 265.357 3 ↓
Mid Mid (pH 6-8) 3.44 8.99 -45.91 0 3 -1 31 264.349 3 ↓

Analogs

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Popular Name: 4-[(1S)-1-(2-chlorophenyl)ethyl]-5-methyl-1,2,4-triazole-3-thiol 4-[(1S)-1-(2-chlorophenyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.12 8.11 -9.1 1 3 0 34 253.758 2 ↓
Mid Mid (pH 6-8) 2.85 8.37 -44.41 0 3 -1 31 252.75 2 ↓

Analogs

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Popular Name: 4-[(1R)-1-(2-chlorophenyl)ethyl]-5-methyl-1,2,4-triazole-3-thiol 4-[(1R)-1-(2-chlorophenyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.12 8.09 -9.05 1 3 0 34 253.758 2 ↓
Mid Mid (pH 6-8) 2.85 7.92 -42.02 0 3 -1 31 252.75 2 ↓

Analogs

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Popular Name: 4-[(1S)-1-(2-chlorophenyl)ethyl]-5-ethyl-1,2,4-triazole-3-thiol 4-[(1S)-1-(2-chlorophenyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.69 8.9 -8.45 1 3 0 34 267.785 3 ↓
Mid Mid (pH 6-8) 3.42 8.47 -41.34 0 3 -1 31 266.777 3 ↓

Analogs

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Popular Name: 4-[(1R)-1-(2-chlorophenyl)ethyl]-5-ethyl-1,2,4-triazole-3-thiol 4-[(1R)-1-(2-chlorophenyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.69 8.9 -8.43 1 3 0 34 267.785 3 ↓
Mid Mid (pH 6-8) 3.42 8.88 -44.72 0 3 -1 31 266.777 3 ↓

Analogs

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Popular Name: 4-[(1S)-1-(2-chlorophenyl)ethyl]-5-isopropyl-1,2,4-triazole-3-thiol 4-[(1S)-1-(2-chlorophenyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.18 9.27 -7.96 1 3 0 34 281.812 3 ↓
Mid Mid (pH 6-8) 3.91 9.27 -45.28 0 3 -1 31 280.804 3 ↓

Analogs

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Popular Name: 4-[(1R)-1-(2-chlorophenyl)ethyl]-5-isopropyl-1,2,4-triazole-3-thiol 4-[(1R)-1-(2-chlorophenyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.18 9.1 -10.4 1 3 0 34 281.812 3 ↓
Mid Mid (pH 6-8) 3.91 9.29 -45.26 0 3 -1 31 280.804 3 ↓

Analogs

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Popular Name: 4-[(1S)-1-(3-chlorophenyl)ethyl]-5-methyl-1,2,4-triazole-3-thiol 4-[(1S)-1-(3-chlorophenyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.15 8.39 -9.69 1 3 0 34 253.758 2 ↓
Mid Mid (pH 6-8) 2.87 8.49 -43.32 0 3 -1 31 252.75 2 ↓

Analogs

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Popular Name: 4-[(1R)-1-(3-chlorophenyl)ethyl]-5-methyl-1,2,4-triazole-3-thiol 4-[(1R)-1-(3-chlorophenyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.15 8.03 -10.74 1 3 0 34 253.758 2 ↓
Mid Mid (pH 6-8) 2.87 8.04 -41.36 0 3 -1 31 252.75 2 ↓

Analogs

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Popular Name: 4-[(1S)-1-(3-chlorophenyl)ethyl]-5-ethyl-1,2,4-triazole-3-thiol 4-[(1S)-1-(3-chlorophenyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.72 9.17 -9.1 1 3 0 34 267.785 3 ↓
Mid Mid (pH 6-8) 3.45 8.64 -41.2 0 3 -1 31 266.777 3 ↓

Analogs

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Popular Name: 4-[(1R)-1-(3-chlorophenyl)ethyl]-5-ethyl-1,2,4-triazole-3-thiol 4-[(1R)-1-(3-chlorophenyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.72 8.88 -10.15 1 3 0 34 267.785 3 ↓
Mid Mid (pH 6-8) 3.45 8.65 -41.16 0 3 -1 31 266.777 3 ↓

Analogs

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Popular Name: 4-[(1S)-1-(3-chlorophenyl)ethyl]-5-isopropyl-1,2,4-triazole-3-thiol 4-[(1S)-1-(3-chlorophenyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.20 9.18 -9.12 1 3 0 34 281.812 3 ↓
Mid Mid (pH 6-8) 3.93 9.42 -43.56 0 3 -1 31 280.804 3 ↓

Analogs

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Popular Name: 4-[(1R)-1-(3-chlorophenyl)ethyl]-5-isopropyl-1,2,4-triazole-3-thiol 4-[(1R)-1-(3-chlorophenyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.20 9.26 -8.45 1 3 0 34 281.812 3 ↓
Mid Mid (pH 6-8) 3.93 9.43 -43.56 0 3 -1 31 280.804 3 ↓

Analogs

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Popular Name: 4-[(1S)-1-(4-chlorophenyl)ethyl]-5-methyl-1,2,4-triazole-3-thiol 4-[(1S)-1-(4-chlorophenyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.17 8.4 -11.6 1 3 0 34 253.758 2 ↓
Mid Mid (pH 6-8) 2.90 8.5 -45.39 0 3 -1 31 252.75 2 ↓

Analogs

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Popular Name: 4-[(1R)-1-(4-chlorophenyl)ethyl]-5-methyl-1,2,4-triazole-3-thiol 4-[(1R)-1-(4-chlorophenyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.17 8.04 -13.07 1 3 0 34 253.758 2 ↓
Mid Mid (pH 6-8) 2.90 8.05 -43.95 0 3 -1 31 252.75 2 ↓

Analogs

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Popular Name: 4-[(1S)-1-(4-chlorophenyl)ethyl]-5-ethyl-1,2,4-triazole-3-thiol 4-[(1S)-1-(4-chlorophenyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.74 9.18 -11.05 1 3 0 34 267.785 3 ↓
Mid Mid (pH 6-8) 3.47 8.65 -43.63 0 3 -1 31 266.777 3 ↓

Analogs

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Popular Name: 4-[(1R)-1-(4-chlorophenyl)ethyl]-5-ethyl-1,2,4-triazole-3-thiol 4-[(1R)-1-(4-chlorophenyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.74 8.89 -12.58 1 3 0 34 267.785 3 ↓
Mid Mid (pH 6-8) 3.47 8.66 -43.74 0 3 -1 31 266.777 3 ↓

Analogs

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Popular Name: 4-[(1S)-1-(4-chlorophenyl)ethyl]-5-isopropyl-1,2,4-triazole-3-thiol 4-[(1S)-1-(4-chlorophenyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.23 9.19 -11.32 1 3 0 34 281.812 3 ↓
Mid Mid (pH 6-8) 3.95 9.44 -45.56 0 3 -1 31 280.804 3 ↓

Analogs

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Popular Name: 4-[(1R)-1-(4-chlorophenyl)ethyl]-5-isopropyl-1,2,4-triazole-3-thiol 4-[(1R)-1-(4-chlorophenyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.23 9.26 -10.38 1 3 0 34 281.812 3 ↓
Mid Mid (pH 6-8) 3.95 9.44 -45.59 0 3 -1 31 280.804 3 ↓

Analogs

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Popular Name: 4-[(1S)-1-(4-bromophenyl)ethyl]-5-methyl-1,2,4-triazole-3-thiol 4-[(1S)-1-(4-bromophenyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.30 8.5 -11.5 1 3 0 34 298.209 2 ↓
Mid Mid (pH 6-8) 3.03 8.61 -45.19 0 3 -1 31 297.201 2 ↓

Analogs

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Popular Name: 4-[(1R)-1-(4-bromophenyl)ethyl]-5-methyl-1,2,4-triazole-3-thiol 4-[(1R)-1-(4-bromophenyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.30 8.15 -13.02 1 3 0 34 298.209 2 ↓
Mid Mid (pH 6-8) 3.03 8.16 -43.83 0 3 -1 31 297.201 2 ↓

Analogs

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Popular Name: 4-[(1S)-1-(4-bromophenyl)ethyl]-5-ethyl-1,2,4-triazole-3-thiol 4-[(1S)-1-(4-bromophenyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.87 9.29 -10.93 1 3 0 34 312.236 3 ↓
Mid Mid (pH 6-8) 3.60 8.76 -43.51 0 3 -1 31 311.228 3 ↓

Analogs

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Popular Name: 4-[(1R)-1-(4-bromophenyl)ethyl]-5-ethyl-1,2,4-triazole-3-thiol 4-[(1R)-1-(4-bromophenyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.87 9 -12.45 1 3 0 34 312.236 3 ↓
Mid Mid (pH 6-8) 3.60 8.77 -43.54 0 3 -1 31 311.228 3 ↓

Analogs

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Popular Name: 4-[(1S)-1-(4-bromophenyl)ethyl]-5-isopropyl-1,2,4-triazole-3-thiol 4-[(1S)-1-(4-bromophenyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.36 9.3 -11.26 1 3 0 34 326.263 3 ↓
Mid Mid (pH 6-8) 4.08 9.55 -45.37 0 3 -1 31 325.255 3 ↓

Analogs

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Popular Name: 4-[(1R)-1-(4-bromophenyl)ethyl]-5-isopropyl-1,2,4-triazole-3-thiol 4-[(1R)-1-(4-bromophenyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.36 9.36 -10.27 1 3 0 34 326.263 3 ↓
Mid Mid (pH 6-8) 4.08 9.54 -45.43 0 3 -1 31 325.255 3 ↓

Analogs

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Popular Name: 5-methyl-4-[(1R)-1-(o-tolyl)ethyl]-1,2,4-triazole-3-thiol 5-methyl-4-[(1R)-1-(o-tolyl)ethy…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.89 8.28 -12.08 1 3 0 34 233.34 2 ↓
Mid Mid (pH 6-8) 2.62 8.11 -45.43 0 3 -1 31 232.332 2 ↓

Analogs

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Popular Name: 5-methyl-4-[(1S)-1-(o-tolyl)ethyl]-1,2,4-triazole-3-thiol 5-methyl-4-[(1S)-1-(o-tolyl)ethy…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.89 7.99 -12.05 1 3 0 34 233.34 2 ↓
Mid Mid (pH 6-8) 2.62 7.95 -47.86 0 3 -1 31 232.332 2 ↓

Analogs

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Popular Name: 5-ethyl-4-[(1S)-1-(o-tolyl)ethyl]-1,2,4-triazole-3-thiol 5-ethyl-4-[(1S)-1-(o-tolyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 8.8 -11.24 1 3 0 34 247.367 3 ↓
Mid Mid (pH 6-8) 3.19 8.57 -47.78 0 3 -1 31 246.359 3 ↓

Analogs

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Popular Name: 5-ethyl-4-[(1R)-1-(o-tolyl)ethyl]-1,2,4-triazole-3-thiol 5-ethyl-4-[(1R)-1-(o-tolyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 9.06 -11.4 1 3 0 34 247.367 3 ↓
Mid Mid (pH 6-8) 3.19 8.83 -45.28 0 3 -1 31 246.359 3 ↓

Analogs

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Popular Name: 5-isopropyl-4-[(1R)-1-(o-tolyl)ethyl]-1,2,4-triazole-3-thiol 5-isopropyl-4-[(1R)-1-(o-tolyl)e…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.95 9 -11.21 1 3 0 34 261.394 3 ↓
Mid Mid (pH 6-8) 3.68 9.15 -45.65 0 3 -1 31 260.386 3 ↓

Analogs

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Popular Name: 5-isopropyl-4-[(1S)-1-(o-tolyl)ethyl]-1,2,4-triazole-3-thiol 5-isopropyl-4-[(1S)-1-(o-tolyl)e…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.95 9.2 -10.39 1 3 0 34 261.394 3 ↓
Mid Mid (pH 6-8) 3.68 9 -47.94 0 3 -1 31 260.386 3 ↓

Analogs

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Popular Name: 4-[(1S)-1-(2-fluorophenyl)ethyl]-5-methyl-1,2,4-triazole-3-thiol 4-[(1S)-1-(2-fluorophenyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.61 7.84 -9.6 1 3 0 34 237.303 2 ↓
Mid Mid (pH 6-8) 2.33 8.01 -44.66 0 3 -1 31 236.295 2 ↓

Analogs

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Popular Name: 4-[(1R)-1-(2-fluorophenyl)ethyl]-5-methyl-1,2,4-triazole-3-thiol 4-[(1R)-1-(2-fluorophenyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.61 7.85 -9.61 1 3 0 34 237.303 2 ↓
Mid Mid (pH 6-8) 2.33 7.52 -41.58 0 3 -1 31 236.295 2 ↓

Analogs

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Popular Name: 5-ethyl-4-[(1S)-1-(2-fluorophenyl)ethyl]-1,2,4-triazole-3-thiol 5-ethyl-4-[(1S)-1-(2-fluoropheny…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.18 8.68 -9.03 1 3 0 34 251.33 3 ↓
Mid Mid (pH 6-8) 2.91 8.16 -41.46 0 3 -1 31 250.322 3 ↓

Analogs

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Popular Name: 5-ethyl-4-[(1R)-1-(2-fluorophenyl)ethyl]-1,2,4-triazole-3-thiol 5-ethyl-4-[(1R)-1-(2-fluoropheny…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.18 8.68 -9 1 3 0 34 251.33 3 ↓
Mid Mid (pH 6-8) 2.91 8.13 -41.59 0 3 -1 31 250.322 3 ↓

Analogs

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Popular Name: 4-[(1S)-1-(2-fluorophenyl)ethyl]-5-isopropyl-1,2,4-triazole-3-thiol 4-[(1S)-1-(2-fluorophenyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.66 9.05 -8.4 1 3 0 34 265.357 3 ↓
Mid Mid (pH 6-8) 3.39 8.56 -41.84 0 3 -1 31 264.349 3 ↓

Analogs

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Popular Name: 4-[(1R)-1-(2-fluorophenyl)ethyl]-5-isopropyl-1,2,4-triazole-3-thiol 4-[(1R)-1-(2-fluorophenyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.66 9.37 -10.65 1 3 0 34 265.357 3 ↓
Mid Mid (pH 6-8) 3.39 8.93 -45.36 0 3 -1 31 264.349 3 ↓

Analogs

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Popular Name: 4-[(1S)-1-(3-fluorophenyl)ethyl]-5-methyl-1,2,4-triazole-3-thiol 4-[(1S)-1-(3-fluorophenyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.63 7.95 -10.08 1 3 0 34 237.303 2 ↓
Mid Mid (pH 6-8) 2.36 8.06 -43.22 0 3 -1 31 236.295 2 ↓

Analogs

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Popular Name: 4-[(1R)-1-(3-fluorophenyl)ethyl]-5-methyl-1,2,4-triazole-3-thiol 4-[(1R)-1-(3-fluorophenyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.63 7.59 -11.13 1 3 0 34 237.303 2 ↓
Mid Mid (pH 6-8) 2.36 7.6 -41.17 0 3 -1 31 236.295 2 ↓

Analogs

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Popular Name: 5-ethyl-4-[(1S)-1-(3-fluorophenyl)ethyl]-1,2,4-triazole-3-thiol 5-ethyl-4-[(1S)-1-(3-fluoropheny…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.20 8.73 -9.44 1 3 0 34 251.33 3 ↓
Mid Mid (pH 6-8) 2.93 8.2 -41.01 0 3 -1 31 250.322 3 ↓

Analogs

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Popular Name: 5-ethyl-4-[(1R)-1-(3-fluorophenyl)ethyl]-1,2,4-triazole-3-thiol 5-ethyl-4-[(1R)-1-(3-fluoropheny…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.20 8.44 -10.54 1 3 0 34 251.33 3 ↓
Mid Mid (pH 6-8) 2.93 8.21 -40.94 0 3 -1 31 250.322 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-1-(3-fluorophenyl)ethyl]-5-isopropyl-1,2,4-triazole-3-thiol 4-[(1S)-1-(3-fluorophenyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.69 8.74 -9.44 1 3 0 34 265.357 3 ↓
Mid Mid (pH 6-8) 3.42 8.99 -43.31 0 3 -1 31 264.349 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-1-(3-fluorophenyl)ethyl]-5-isopropyl-1,2,4-triazole-3-thiol 4-[(1R)-1-(3-fluorophenyl)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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.69 8.81 -8.81 1 3 0 34 265.357 3 ↓
Mid Mid (pH 6-8) 3.42 8.99 -43.34 0 3 -1 31 264.349 3 ↓

Analogs

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Popular Name: 5-methyl-4-[(1R)-1-(p-tolyl)ethyl]-1,2,4-triazole-3-thiol 5-methyl-4-[(1R)-1-(p-tolyl)ethy…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.94 8.49 -10.98 1 3 0 34 233.34 2 ↓
Mid Mid (pH 6-8) 2.67 8.52 -47.76 0 3 -1 31 232.332 2 ↓

Parameters Provided:

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