UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20892308
20892308
4164928
4164928
4164952
4164952

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.24 10.77 -10.31 0 6 0 70 354.435 7 ↓

Analogs

4164928
4164928
4164952
4164952

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.24 10.77 -10.29 0 6 0 70 354.435 7 ↓

Analogs

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Popular Name: 3-(4-benzyl-5-butylsulfanyl-1,2,4-triazol-3-yl)pyridine 3-(4-benzyl-5-butylsulfanyl-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.46 11.55 -9.53 0 4 0 44 324.453 7 ↓

Analogs

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Popular Name: 5-[[4-benzyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide 5-[[4-benzyl-5-(3-pyridyl)-1,2,4…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.80 8.46 -17.96 2 6 0 87 367.478 9 ↓

Analogs

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Popular Name: 4-[(4-methoxyphenyl)methyl]-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-[(4-methoxyphenyl)methyl]-5-(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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.87 7.96 -45.77 0 5 -1 53 297.363 4 ↓
Lo Low (pH 4.5-6) 2.14 7.44 -11.64 1 5 0 56 298.371 4 ↓

Analogs

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Popular Name: 4-[(2-chlorophenyl)methyl]-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-[(2-chlorophenyl)methyl]-5-(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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.44 8.69 -46.19 0 4 -1 44 301.782 3 ↓
Lo Low (pH 4.5-6) 2.72 8.51 -10.93 1 4 0 47 302.79 3 ↓

Analogs

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Popular Name: 4-[(2-methoxyphenyl)methyl]-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-[(2-methoxyphenyl)methyl]-5-(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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.82 8.09 -47.63 0 5 -1 53 297.363 4 ↓
Lo Low (pH 4.5-6) 2.09 8.06 -10.97 1 5 0 56 298.371 4 ↓

Analogs

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Popular Name: 4-[(2-fluorophenyl)methyl]-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-[(2-fluorophenyl)methyl]-5-(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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.93 8.5 -51.05 0 4 -1 44 285.327 3 ↓
Lo Low (pH 4.5-6) 2.20 8.15 -13.75 1 4 0 47 286.335 3 ↓

Analogs

53159202
53159202
53159246
53159246

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Popular Name: 4-[(4-fluorophenyl)methyl]-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-[(4-fluorophenyl)methyl]-5-(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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.98 8.7 -43.33 0 4 -1 44 285.327 3 ↓
Lo Low (pH 4.5-6) 2.25 8.29 -11.37 1 4 0 47 286.335 3 ↓

Analogs

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Popular Name: 4-[(3-fluorophenyl)methyl]-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-[(3-fluorophenyl)methyl]-5-(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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.95 8.73 -42.6 0 4 -1 44 285.327 3 ↓
Lo Low (pH 4.5-6) 2.23 8.21 -9.98 1 4 0 47 286.335 3 ↓

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.03 12.83 -14.13 0 6 0 70 396.516 9 ↓

Analogs

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Popular Name: 4-[(1S)-1-(4-fluorophenyl)ethyl]-5-(3-pyridyl)-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) 3.34 8.32 -41.35 0 4 -1 44 299.354 3 ↓
Mid Mid (pH 6-8) 2.61 8.6 -10.22 1 4 0 47 300.362 3 ↓

Analogs

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Popular Name: 4-[(1R)-1-(4-fluorophenyl)ethyl]-5-(3-pyridyl)-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) 3.34 8.58 -43.69 0 4 -1 44 299.354 3 ↓
Mid Mid (pH 6-8) 2.61 8.41 -11.6 1 4 0 47 300.362 3 ↓

Analogs

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Popular Name: 4-[(1S)-1-(2-chlorophenyl)ethyl]-5-(3-pyridyl)-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) 3.81 8.66 -41.25 0 4 -1 44 315.809 3 ↓
Mid Mid (pH 6-8) 3.08 8.75 -9.17 1 4 0 47 316.817 3 ↓

Analogs

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Popular Name: 4-[(1R)-1-(2-chlorophenyl)ethyl]-5-(3-pyridyl)-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) 3.81 9 -45.6 0 4 -1 44 315.809 3 ↓
Mid Mid (pH 6-8) 3.08 8.84 -9.38 1 4 0 47 316.817 3 ↓

Analogs

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Popular Name: 4-[(1S)-1-(3-chlorophenyl)ethyl]-5-(3-pyridyl)-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) 3.83 8.77 -40.65 0 4 -1 44 315.809 3 ↓
Mid Mid (pH 6-8) 3.10 9.04 -8.84 1 4 0 47 316.817 3 ↓

Analogs

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Popular Name: 4-[(1R)-1-(3-chlorophenyl)ethyl]-5-(3-pyridyl)-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) 3.83 9.05 -42.7 0 4 -1 44 315.809 3 ↓
Mid Mid (pH 6-8) 3.10 8.86 -9.51 1 4 0 47 316.817 3 ↓

Analogs

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Popular Name: 4-[(1S)-1-(4-chlorophenyl)ethyl]-5-(3-pyridyl)-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) 3.85 8.77 -40.64 0 4 -1 44 315.809 3 ↓
Mid Mid (pH 6-8) 3.13 9.05 -9.7 1 4 0 47 316.817 3 ↓

Analogs

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Popular Name: 4-[(1R)-1-(4-chlorophenyl)ethyl]-5-(3-pyridyl)-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) 3.85 9.04 -43.61 0 4 -1 44 315.809 3 ↓
Mid Mid (pH 6-8) 3.13 8.88 -10.98 1 4 0 47 316.817 3 ↓

Analogs

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Popular Name: 4-[(1S)-1-(4-bromophenyl)ethyl]-5-(3-pyridyl)-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) 3.99 8.86 -40.55 0 4 -1 44 360.26 3 ↓
Mid Mid (pH 6-8) 3.26 9.16 -9.59 1 4 0 47 361.268 3 ↓

Analogs

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Popular Name: 4-[(1R)-1-(4-bromophenyl)ethyl]-5-(3-pyridyl)-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) 3.99 9.14 -43.51 0 4 -1 44 360.26 3 ↓
Mid Mid (pH 6-8) 3.26 8.97 -10.85 1 4 0 47 361.268 3 ↓

Analogs

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Popular Name: 4-[(1R)-1-(o-tolyl)ethyl]-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-[(1R)-1-(o-tolyl)ethyl]-5-(3-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.58 8.94 -44.77 0 4 -1 44 295.391 3 ↓
Mid Mid (pH 6-8) 2.85 8.85 -9.72 1 4 0 47 296.399 3 ↓

Analogs

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Popular Name: 4-[(1S)-1-(o-tolyl)ethyl]-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-[(1S)-1-(o-tolyl)ethyl]-5-(3-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.58 8.7 -43.41 0 4 -1 44 295.391 3 ↓
Mid Mid (pH 6-8) 2.85 8.91 -9.83 1 4 0 47 296.399 3 ↓

Analogs

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Popular Name: 4-[(1S)-1-(2-fluorophenyl)ethyl]-5-(3-pyridyl)-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) 3.29 8.27 -42.7 0 4 -1 44 299.354 3 ↓
Mid Mid (pH 6-8) 2.56 8.44 -9.48 1 4 0 47 300.362 3 ↓

Analogs

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Popular Name: 4-[(1R)-1-(2-fluorophenyl)ethyl]-5-(3-pyridyl)-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) 3.29 8.53 -45.66 0 4 -1 44 299.354 3 ↓
Mid Mid (pH 6-8) 2.56 8.49 -9.57 1 4 0 47 300.362 3 ↓

Analogs

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Popular Name: 4-[(1S)-1-(3-fluorophenyl)ethyl]-5-(3-pyridyl)-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) 3.32 8.32 -41.49 0 4 -1 44 299.354 3 ↓
Mid Mid (pH 6-8) 2.59 8.6 -9.34 1 4 0 47 300.362 3 ↓

Analogs

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Popular Name: 4-[(1R)-1-(3-fluorophenyl)ethyl]-5-(3-pyridyl)-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) 3.32 8.59 -42.64 0 4 -1 44 299.354 3 ↓
Mid Mid (pH 6-8) 2.59 8.41 -9.94 1 4 0 47 300.362 3 ↓

Analogs

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Popular Name: 4-[(1R)-1-(p-tolyl)ethyl]-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-[(1R)-1-(p-tolyl)ethyl]-5-(3-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.62 9.21 -46.96 0 4 -1 44 295.391 3 ↓
Mid Mid (pH 6-8) 2.90 8.86 -10.48 1 4 0 47 296.399 3 ↓

Analogs

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Popular Name: 4-[(1S)-1-(p-tolyl)ethyl]-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-[(1S)-1-(p-tolyl)ethyl]-5-(3-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.62 8.91 -43.16 0 4 -1 44 295.391 3 ↓
Mid Mid (pH 6-8) 2.90 9.19 -9.78 1 4 0 47 296.399 3 ↓

Analogs

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Popular Name: 4-[(1S)-1-(3-bromophenyl)ethyl]-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-[(1S)-1-(3-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) 3.96 8.87 -40.44 0 4 -1 44 360.26 3 ↓
Mid Mid (pH 6-8) 3.23 9.15 -8.76 1 4 0 47 361.268 3 ↓

Analogs

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Popular Name: 4-[(1R)-1-(3-bromophenyl)ethyl]-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-[(1R)-1-(3-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) 3.96 9.15 -42.61 0 4 -1 44 360.26 3 ↓
Mid Mid (pH 6-8) 3.23 8.97 -9.47 1 4 0 47 361.268 3 ↓

Analogs

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Popular Name: 4-[(3,4-difluorophenyl)methyl]-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-[(3,4-difluorophenyl)methyl]-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.07 8.75 -40.17 0 4 -1 44 303.317 3 ↓
Lo Low (pH 4.5-6) 2.34 8.34 -10.98 1 4 0 47 304.325 3 ↓

Parameters Provided:

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filter.purchasability = annotated
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page.num = 1

Structural Results Found: (before additional filtering)

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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 = 60109 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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