UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-(4-dimethylaminophenyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-(4-dimethylaminophenyl)-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) 2.59 8.61 -50.41 0 5 -1 47 296.379 3 ↓
Mid Mid (pH 6-8) 1.87 8.54 -11.88 1 5 0 50 297.387 3 ↓

Analogs

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Popular Name: 2-[[4-(2-isopropylphenyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetami 2-[[4-(2-isopropylphenyl)-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) 3.93 10.65 -13.18 1 6 0 73 435.475 8 ↓

Analogs

6318231
6318231
4357485
4357485
4357527
4357527
4357927
4357927

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Popular Name: 3-[5-butylsulfanyl-4-(o-tolyl)-1,2,4-triazol-3-yl]pyridine 3-[5-butylsulfanyl-4-(o-tolyl)-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) 4.75 11.98 -10.16 0 4 0 44 324.453 6 ↓

Analogs

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Popular Name: 3-[5-(2-isopropoxyethylsulfanyl)-4-(o-tolyl)-1,2,4-triazol-3-yl]pyridine 3-[5-(2-isopropoxyethylsulfanyl)…

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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 11.24 -11.3 0 5 0 53 354.479 7 ↓

Analogs

4855353
4855353

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Popular Name: 2-{[4-phenyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide 2-{[4-phenyl-5-(3-pyridinyl)-4H-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.43 -1.92 -14.59 2 6 0 86 311.37 5 ↓

Analogs

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Popular Name: 3-[4-(3,4-dichlorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine 3-[4-(3,4-dichlorophenyl)-5-(2-m…

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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) 3.59 8.2 -21.31 0 6 0 78 429.354 6 ↓

Analogs

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Popular Name: 3-[[4-(3,4-dichlorophenyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol 3-[[4-(3,4-dichlorophenyl)-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) 3.83 7.99 -9.7 1 5 0 64 381.288 6 ↓

Analogs

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Popular Name: 5-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)pyridin-3-amine 5-(5-methyl-4-phenyl-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.50 6.19 -12.91 2 5 0 70 251.293 2 ↓
Lo Low (pH 4.5-6) 1.50 6.65 -36.75 3 5 1 71 252.301 2 ↓

Analogs

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Popular Name: 5-(4-phenyl-1,2,4-triazol-3-yl)pyridin-3-amine 5-(4-phenyl-1,2,4-triazol-3-yl)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) 1.41 6.34 -12.2 2 5 0 70 237.266 2 ↓
Lo Low (pH 4.5-6) 1.41 6.8 -36.88 3 5 1 71 238.274 2 ↓

Analogs

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Popular Name: 4-(4-propylphenyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-(4-propylphenyl)-5-(3-pyridyl)…

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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) 3.80 10.42 -48.9 0 4 -1 44 295.391 4 ↓
Mid Mid (pH 6-8) 3.07 10.35 -10.93 1 4 0 47 296.399 4 ↓

Analogs

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Popular Name: 4-(3-fluoro-4-methoxy-phenyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-(3-fluoro-4-methoxy-phenyl)-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) 2.85 7.57 -46.03 0 5 -1 53 301.326 3 ↓
Mid Mid (pH 6-8) 2.13 7.5 -13.02 1 5 0 56 302.334 3 ↓

Analogs

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Popular Name: 4-(3,4-dimethylphenyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-(3,4-dimethylphenyl)-5-(3-pyri…

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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) 3.53 9.49 -50.96 0 4 -1 44 281.364 2 ↓
Mid Mid (pH 6-8) 2.80 9.36 -11.45 1 4 0 47 282.372 2 ↓

Analogs

17008835
17008835

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Popular Name: 4-(m-tolyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-(m-tolyl)-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) 3.13 8.94 -50.78 0 4 -1 44 267.337 2 ↓
Mid Mid (pH 6-8) 2.40 8.82 -11.54 1 4 0 47 268.345 2 ↓

Analogs

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Popular Name: 4-(5-chloro-2-methyl-phenyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-(5-chloro-2-methyl-phenyl)-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) 3.97 9.59 -47.71 0 4 -1 44 301.782 2 ↓
Lo Low (pH 4.5-6) 3.24 9.44 -11.27 1 4 0 47 302.79 2 ↓

Analogs

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Popular Name: 4-(3-bromophenyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-(3-bromophenyl)-5-(3-pyridyl)-…

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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) 3.49 8.81 -45.99 0 4 -1 44 332.206 2 ↓
Lo Low (pH 4.5-6) 2.76 8.75 -11.16 1 4 0 47 333.214 2 ↓

Analogs

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Popular Name: 4-(2,5-dichlorophenyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-(2,5-dichlorophenyl)-5-(3-pyri…

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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) 4.20 9.48 -46.69 0 4 -1 44 322.2 2 ↓
Lo Low (pH 4.5-6) 3.47 9.36 -11.25 1 4 0 47 323.208 2 ↓

Analogs

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Popular Name: 4-(2-ethyl-6-methyl-phenyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-(2-ethyl-6-methyl-phenyl)-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) 4.18 9.88 -50.85 0 4 -1 44 295.391 3 ↓
Mid Mid (pH 6-8) 3.46 9.81 -11.73 1 4 0 47 296.399 3 ↓

Analogs

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Popular Name: 4-(3-methylsulfanylphenyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-(3-methylsulfanylphenyl)-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) 3.11 9.29 -52.55 0 4 -1 44 299.404 3 ↓
Mid Mid (pH 6-8) 2.39 9.16 -12.84 1 4 0 47 300.412 3 ↓

Analogs

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Popular Name: 4-(2,4-dichlorophenyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-(2,4-dichlorophenyl)-5-(3-pyri…

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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 9.48 -44.72 0 4 -1 44 322.2 2 ↓
Lo Low (pH 4.5-6) 3.26 9.35 -10.67 1 4 0 47 323.208 2 ↓

Analogs

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Popular Name: 4-(3,5-dichlorophenyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-(3,5-dichlorophenyl)-5-(3-pyri…

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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) 4.20 9.21 -43.09 0 4 -1 44 322.2 2 ↓
Lo Low (pH 4.5-6) 3.47 9.16 -9.61 1 4 0 47 323.208 2 ↓

Analogs

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Popular Name: 4-[3-(3-pyridyl)-5-sulfanyl-1,2,4-triazol-4-yl]benzamide 4-[3-(3-pyridyl)-5-sulfanyl-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) 1.31 4.98 -48.71 2 6 -1 87 296.335 3 ↓
Mid Mid (pH 6-8) 0.58 4.93 -16.07 3 6 0 90 297.343 3 ↓

Analogs

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Popular Name: 4-(2-methoxy-5-methyl-phenyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-(2-methoxy-5-methyl-phenyl)-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) 3.35 8.35 -54.98 0 5 -1 53 297.363 3 ↓
Mid Mid (pH 6-8) 2.62 8.23 -13.88 1 5 0 56 298.371 3 ↓

Analogs

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Popular Name: 4-(2,5-difluorophenyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-(2,5-difluorophenyl)-5-(3-pyri…

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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) 3.17 8.46 -49.77 0 4 -1 44 289.29 2 ↓
Lo Low (pH 4.5-6) 2.44 8.34 -12.66 1 4 0 47 290.298 2 ↓

Analogs

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Popular Name: 4-(4-methylsulfanylphenyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-(4-methylsulfanylphenyl)-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 9.22 -47.28 0 4 -1 44 299.404 3 ↓
Mid Mid (pH 6-8) 2.20 9.15 -11.28 1 4 0 47 300.412 3 ↓

Analogs

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Popular Name: 4-(4-bromo-2-fluoro-phenyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-(4-bromo-2-fluoro-phenyl)-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) 3.60 9.02 -47.16 0 4 -1 44 350.196 2 ↓
Lo Low (pH 4.5-6) 2.88 8.9 -11.5 1 4 0 47 351.204 2 ↓

Analogs

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Popular Name: 4-(3-chloro-4-methoxy-phenyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-(3-chloro-4-methoxy-phenyl)-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) 3.37 8.05 -45.92 0 5 -1 53 317.781 3 ↓
Mid Mid (pH 6-8) 2.64 7.98 -12.2 1 5 0 56 318.789 3 ↓

Analogs

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Popular Name: 4-(2,6-dichloro-3-methyl-phenyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-(2,6-dichloro-3-methyl-phenyl)…

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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) 4.58 10.24 -50.74 0 4 -1 44 336.227 2 ↓
Lo Low (pH 4.5-6) 3.85 10.11 -13.14 1 4 0 47 337.235 2 ↓

Analogs

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Popular Name: 4-(4-bromo-2,6-dichloro-phenyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-(4-bromo-2,6-dichloro-phenyl)-…

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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) 4.94 10.26 -44.31 0 4 -1 44 401.096 2 ↓
Lo Low (pH 4.5-6) 4.21 10.13 -10.15 1 4 0 47 402.104 2 ↓

Analogs

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Popular Name: 4-(3-iodophenyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-(3-iodophenyl)-5-(3-pyridyl)-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) 3.76 9.29 -45.74 0 4 -1 44 379.206 2 ↓
Lo Low (pH 4.5-6) 3.04 9.23 -10.94 1 4 0 47 380.214 2 ↓

Analogs

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Popular Name: 4-(2-iodophenyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-(2-iodophenyl)-5-(3-pyridyl)-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) 3.74 9.63 -47.67 0 4 -1 44 379.206 2 ↓
Lo Low (pH 4.5-6) 3.01 9.5 -12 1 4 0 47 380.214 2 ↓

Analogs

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Popular Name: 4-(2,6-difluorophenyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-(2,6-difluorophenyl)-5-(3-pyri…

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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) 3.15 8.5 -56.45 0 4 -1 44 289.29 2 ↓
Mid Mid (pH 6-8) 2.42 8.38 -15.78 1 4 0 47 290.298 2 ↓

Analogs

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Popular Name: 4-(4-iodophenyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-(4-iodophenyl)-5-(3-pyridyl)-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) 3.58 9.29 -44.37 0 4 -1 44 379.206 2 ↓
Lo Low (pH 4.5-6) 2.85 9.24 -10.02 1 4 0 47 380.214 2 ↓

Analogs

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Popular Name: 4-(2,6-dibromo-4-methyl-phenyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-(2,6-dibromo-4-methyl-phenyl)-…

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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) 4.84 10.6 -48.38 0 4 -1 44 425.129 2 ↓
Lo Low (pH 4.5-6) 4.11 10.48 -12.09 1 4 0 47 426.137 2 ↓

Analogs

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Popular Name: 4-(4-fluoro-2-methyl-phenyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-(4-fluoro-2-methyl-phenyl)-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) 3.24 9.15 -44.9 0 4 -1 44 285.327 2 ↓
Lo Low (pH 4.5-6) 2.52 8.99 -10.48 1 4 0 47 286.335 2 ↓

Analogs

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Popular Name: 4-(2,4-difluorophenyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-(2,4-difluorophenyl)-5-(3-pyri…

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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) 2.96 8.46 -46.95 0 4 -1 44 289.29 2 ↓
Lo Low (pH 4.5-6) 2.23 8.34 -11.8 1 4 0 47 290.298 2 ↓

Analogs

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Popular Name: 4-(3,4-difluorophenyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-(3,4-difluorophenyl)-5-(3-pyri…

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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) 2.96 8.31 -44.09 0 4 -1 44 289.29 2 ↓
Lo Low (pH 4.5-6) 2.23 8.26 -11.48 1 4 0 47 290.298 2 ↓

Analogs

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Popular Name: 4-(3-fluoro-4-methyl-phenyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-(3-fluoro-4-methyl-phenyl)-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) 3.24 8.91 -46.41 0 4 -1 44 285.327 2 ↓
Lo Low (pH 4.5-6) 2.52 8.84 -11.81 1 4 0 47 286.335 2 ↓

Analogs

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Popular Name: 3-[3-(3-pyridyl)-5-sulfanyl-1,2,4-triazol-4-yl]benzonitrile 3-[3-(3-pyridyl)-5-sulfanyl-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) 2.44 8.59 -48.9 0 5 -1 67 278.32 2 ↓
Mid Mid (pH 6-8) 1.71 8.53 -14.4 1 5 0 70 279.328 2 ↓

Analogs

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Popular Name: 4-[3-(3-pyridyl)-5-sulfanyl-1,2,4-triazol-4-yl]benzonitrile 4-[3-(3-pyridyl)-5-sulfanyl-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) 2.25 8.59 -44.09 0 5 -1 67 278.32 2 ↓
Mid Mid (pH 6-8) 1.52 8.54 -12.89 1 5 0 70 279.328 2 ↓

Analogs

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Popular Name: 4-(2,6-dimethylphenyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-(2,6-dimethylphenyl)-5-(3-pyri…

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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) 3.72 9.83 -50.59 0 4 -1 44 281.364 2 ↓
Mid Mid (pH 6-8) 2.99 9.67 -11.84 1 4 0 47 282.372 2 ↓

Analogs

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Popular Name: 4-(3,5-difluorophenyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-(3,5-difluorophenyl)-5-(3-pyri…

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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) 3.17 8.32 -43.18 0 4 -1 44 289.29 2 ↓
Lo Low (pH 4.5-6) 2.44 8.28 -10.08 1 4 0 47 290.298 2 ↓

Analogs

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Popular Name: 4-(2-bromophenyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-(2-bromophenyl)-5-(3-pyridyl)-…

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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) 3.47 9.11 -49.35 0 4 -1 44 332.206 2 ↓
Lo Low (pH 4.5-6) 2.74 8.98 -12.54 1 4 0 47 333.214 2 ↓

Analogs

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Popular Name: 4-(2-fluoro-4-methyl-phenyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-(2-fluoro-4-methyl-phenyl)-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) 3.24 9.07 -52.62 0 4 -1 44 285.327 2 ↓
Mid Mid (pH 6-8) 2.52 8.95 -13.32 1 4 0 47 286.335 2 ↓

Analogs

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Popular Name: 4-(3-chloro-2-fluoro-phenyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-(3-chloro-2-fluoro-phenyl)-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) 3.45 8.89 -50.87 0 4 -1 44 305.745 2 ↓
Lo Low (pH 4.5-6) 2.72 8.78 -14.03 1 4 0 47 306.753 2 ↓

Analogs

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Popular Name: 4-(2-chloro-4-methyl-phenyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-(2-chloro-4-methyl-phenyl)-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) 3.76 9.64 -49.63 0 4 -1 44 301.782 2 ↓
Lo Low (pH 4.5-6) 3.03 9.51 -12.14 1 4 0 47 302.79 2 ↓

Analogs

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Popular Name: 4-(3-isopropylphenyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-(3-isopropylphenyl)-5-(3-pyrid…

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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) 4.19 10.18 -51.15 0 4 -1 44 295.391 3 ↓
Mid Mid (pH 6-8) 3.47 10.05 -11.16 1 4 0 47 296.399 3 ↓

Analogs

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Popular Name: 4-(2-chloro-4-fluoro-phenyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-(2-chloro-4-fluoro-phenyl)-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) 3.47 9.04 -44.47 0 4 -1 44 305.745 2 ↓
Lo Low (pH 4.5-6) 2.75 8.91 -10.92 1 4 0 47 306.753 2 ↓

Analogs

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Popular Name: 4-[3-(methoxymethyl)phenyl]-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-[3-(methoxymethyl)phenyl]-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) 2.63 7.99 -53.46 0 5 -1 53 297.363 4 ↓
Mid Mid (pH 6-8) 1.91 7.87 -13.35 1 5 0 56 298.371 4 ↓

Analogs

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Popular Name: 4-[2-(methoxymethyl)phenyl]-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-[2-(methoxymethyl)phenyl]-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) 2.61 8.37 -49.44 0 5 -1 53 297.363 4 ↓
Mid Mid (pH 6-8) 1.88 8.22 -12.01 1 5 0 56 298.371 4 ↓

Analogs

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Popular Name: 4-(4-methoxy-3-methyl-phenyl)-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-(4-methoxy-3-methyl-phenyl)-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) 3.14 8.23 -48.86 0 5 -1 53 297.363 3 ↓
Mid Mid (pH 6-8) 2.41 8.18 -11.71 1 5 0 56 298.371 3 ↓

Parameters Provided:

ring.id = 55901
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 55901 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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