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Analogs

20896463
20896463

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Popular Name: (2R)-2-[[4-benzyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide (2R)-2-[[4-benzyl-5-(4-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) 2.29 9.34 -24.6 2 8 0 102 410.503 7 ↓

Analogs

20896461
20896461

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Popular Name: (2S)-2-[[4-benzyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide (2S)-2-[[4-benzyl-5-(4-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) 2.29 9.34 -24.51 2 8 0 102 410.503 7 ↓

Analogs

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Popular Name: 1-[[4-benzyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one 1-[[4-benzyl-5-(4-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) 2.85 10.79 -12.26 0 5 0 61 338.436 7 ↓

Analogs

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Popular Name: 4-(4-benzyl-5-butylsulfanyl-1,2,4-triazol-3-yl)pyridine 4-(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) 4.24 11.62 -9.81 0 4 0 44 324.453 7 ↓

Analogs

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Popular Name: 4-[(4-chlorophenyl)methyl]-5-(4-pyridyl)-1,2,4-triazole-3-thiol 4-[(4-chlorophenyl)methyl]-5-(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) 3.27 9.22 -42.42 0 4 -1 44 301.782 3 ↓
Lo Low (pH 4.5-6) 2.55 8.91 -10.43 1 4 0 47 302.79 3 ↓

Analogs

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Popular Name: 4-[(2-fluorophenyl)methyl]-5-(4-pyridyl)-1,2,4-triazole-3-thiol 4-[(2-fluorophenyl)methyl]-5-(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) 2.71 8.68 -43.17 0 4 -1 44 285.327 3 ↓
Lo Low (pH 4.5-6) 1.98 8.18 -15.3 1 4 0 47 286.335 3 ↓

Analogs

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Popular Name: 4-(p-tolylmethyl)-5-(4-pyridyl)-1,2,4-triazole-3-thiol 4-(p-tolylmethyl)-5-(4-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) 3.04 9.37 -45.49 0 4 -1 44 281.364 3 ↓
Lo Low (pH 4.5-6) 2.32 9.06 -10.37 1 4 0 47 282.372 3 ↓

Analogs

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Popular Name: 4-[(3-fluorophenyl)methyl]-5-(4-pyridyl)-1,2,4-triazole-3-thiol 4-[(3-fluorophenyl)methyl]-5-(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) 2.73 8.76 -46.89 0 4 -1 44 285.327 3 ↓
Lo Low (pH 4.5-6) 2.01 8.46 -12.91 1 4 0 47 286.335 3 ↓

Analogs

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Popular Name: 4-[(1S)-1-(4-fluorophenyl)ethyl]-5-(4-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) 3.12 8.64 -44.8 0 4 -1 44 299.354 3 ↓
Mid Mid (pH 6-8) 2.39 8.7 -11.86 1 4 0 47 300.362 3 ↓

Analogs

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Popular Name: 4-[(1R)-1-(4-fluorophenyl)ethyl]-5-(4-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) 3.12 8.45 -40.63 0 4 -1 44 299.354 3 ↓
Mid Mid (pH 6-8) 2.39 8.6 -11.93 1 4 0 47 300.362 3 ↓

Analogs

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Popular Name: 4-[(1S)-1-(2-chlorophenyl)ethyl]-5-(4-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) 3.59 9.19 -43.53 0 4 -1 44 315.809 3 ↓
Mid Mid (pH 6-8) 2.86 8.85 -8.31 1 4 0 47 316.817 3 ↓

Analogs

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Popular Name: 4-[(1R)-1-(2-chlorophenyl)ethyl]-5-(4-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) 3.59 8.77 -39.73 0 4 -1 44 315.809 3 ↓
Mid Mid (pH 6-8) 2.86 9.11 -8.42 1 4 0 47 316.817 3 ↓

Analogs

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Popular Name: 4-[(1S)-1-(3-chlorophenyl)ethyl]-5-(4-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) 3.61 9.09 -42.01 0 4 -1 44 315.809 3 ↓
Mid Mid (pH 6-8) 2.88 9.13 -9.09 1 4 0 47 316.817 3 ↓

Analogs

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Popular Name: 4-[(1R)-1-(3-chlorophenyl)ethyl]-5-(4-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) 3.61 8.89 -39.62 0 4 -1 44 315.809 3 ↓
Mid Mid (pH 6-8) 2.88 9.05 -9.51 1 4 0 47 316.817 3 ↓

Analogs

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Popular Name: 4-[(1S)-1-(4-chlorophenyl)ethyl]-5-(4-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) 3.64 9.08 -44.45 0 4 -1 44 315.809 3 ↓
Mid Mid (pH 6-8) 2.91 9.15 -11.12 1 4 0 47 316.817 3 ↓

Analogs

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Popular Name: 4-[(1R)-1-(4-chlorophenyl)ethyl]-5-(4-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) 3.64 8.9 -39.89 0 4 -1 44 315.809 3 ↓
Mid Mid (pH 6-8) 2.91 9.05 -11.08 1 4 0 47 316.817 3 ↓

Analogs

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Popular Name: 4-[(1S)-1-(4-bromophenyl)ethyl]-5-(4-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) 3.77 9.2 -44.28 0 4 -1 44 360.26 3 ↓
Mid Mid (pH 6-8) 3.04 9.25 -11.04 1 4 0 47 361.268 3 ↓

Analogs

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Popular Name: 4-[(1R)-1-(4-bromophenyl)ethyl]-5-(4-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) 3.77 9.01 -39.75 0 4 -1 44 360.26 3 ↓
Mid Mid (pH 6-8) 3.04 9.15 -11.07 1 4 0 47 361.268 3 ↓

Analogs

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Popular Name: 4-[(1R)-1-(o-tolyl)ethyl]-5-(4-pyridyl)-1,2,4-triazole-3-thiol 4-[(1R)-1-(o-tolyl)ethyl]-5-(4-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) 3.36 8.86 -42.47 0 4 -1 44 295.391 3 ↓
Mid Mid (pH 6-8) 2.63 8.94 -10.18 1 4 0 47 296.399 3 ↓

Analogs

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Popular Name: 4-[(1S)-1-(o-tolyl)ethyl]-5-(4-pyridyl)-1,2,4-triazole-3-thiol 4-[(1S)-1-(o-tolyl)ethyl]-5-(4-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) 3.36 8.44 -44.5 0 4 -1 44 295.391 3 ↓
Mid Mid (pH 6-8) 2.63 8.99 -10.12 1 4 0 47 296.399 3 ↓

Analogs

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Popular Name: 4-[(1S)-1-(2-fluorophenyl)ethyl]-5-(4-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) 3.07 8.56 -43.21 0 4 -1 44 299.354 3 ↓
Mid Mid (pH 6-8) 2.35 8.56 -8.52 1 4 0 47 300.362 3 ↓

Analogs

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Popular Name: 4-[(1R)-1-(2-fluorophenyl)ethyl]-5-(4-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) 3.07 8.38 -41.04 0 4 -1 44 299.354 3 ↓
Mid Mid (pH 6-8) 2.35 8.87 -8.69 1 4 0 47 300.362 3 ↓

Analogs

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Popular Name: 4-[(1S)-1-(3-fluorophenyl)ethyl]-5-(4-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) 3.10 8.65 -41.82 0 4 -1 44 299.354 3 ↓
Mid Mid (pH 6-8) 2.37 8.7 -9.5 1 4 0 47 300.362 3 ↓

Analogs

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Popular Name: 4-[(1R)-1-(3-fluorophenyl)ethyl]-5-(4-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) 3.10 8.45 -40.45 0 4 -1 44 299.354 3 ↓
Mid Mid (pH 6-8) 2.37 8.6 -9.85 1 4 0 47 300.362 3 ↓

Analogs

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Popular Name: 4-[(1R)-1-(p-tolyl)ethyl]-5-(4-pyridyl)-1,2,4-triazole-3-thiol 4-[(1R)-1-(p-tolyl)ethyl]-5-(4-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) 3.41 9.05 -42.04 0 4 -1 44 295.391 3 ↓
Mid Mid (pH 6-8) 2.68 9.01 -10.82 1 4 0 47 296.399 3 ↓

Analogs

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Popular Name: 4-[(1S)-1-(p-tolyl)ethyl]-5-(4-pyridyl)-1,2,4-triazole-3-thiol 4-[(1S)-1-(p-tolyl)ethyl]-5-(4-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) 3.41 9.25 -47.16 0 4 -1 44 295.391 3 ↓
Mid Mid (pH 6-8) 2.68 9.31 -10.71 1 4 0 47 296.399 3 ↓

Analogs

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Popular Name: 4-[(1S)-1-(3-bromophenyl)ethyl]-5-(4-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) 3.74 9.19 -41.78 0 4 -1 44 360.26 3 ↓
Mid Mid (pH 6-8) 3.02 9.24 -8.93 1 4 0 47 361.268 3 ↓

Analogs

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Popular Name: 4-[(1R)-1-(3-bromophenyl)ethyl]-5-(4-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) 3.74 9 -39.44 0 4 -1 44 360.26 3 ↓
Mid Mid (pH 6-8) 3.02 9.16 -9.34 1 4 0 47 361.268 3 ↓

Analogs

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Popular Name: 4-[(3,4-difluorophenyl)methyl]-5-(4-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) 2.85 8.82 -44.72 0 4 -1 44 303.317 3 ↓
Lo Low (pH 4.5-6) 2.12 8.51 -13.99 1 4 0 47 304.325 3 ↓

Parameters Provided:

ring.id = 80132
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 = 80132 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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