UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

9925284
9925284

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Popular Name: 2-[[4-(4-methoxyphenyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-methylhexyl]acetamide 2-[[4-(4-methoxyphenyl)-5-(4-pyr…

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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) 4.42 11.44 -12.31 1 7 0 82 439.585 11 ↓

Analogs

9925284
9925284

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Popular Name: 2-[[4-(4-methoxyphenyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-methylhexyl]acetamide 2-[[4-(4-methoxyphenyl)-5-(4-pyr…

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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) 4.42 11.39 -12.38 1 7 0 82 439.585 11 ↓

Analogs

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Popular Name: 4-(4-dimethylaminophenyl)-5-(4-pyridyl)-1,2,4-triazole-3-thiol 4-(4-dimethylaminophenyl)-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) 2.38 8.69 -48.59 0 5 -1 47 296.379 3 ↓
Lo Low (pH 4.5-6) 1.65 8.61 -11.14 1 5 0 50 297.387 3 ↓

Analogs

25424190
25424190

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Popular Name: (E)-3-amino-2-[2-[[4-(3-chloro-2-methyl-phenyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]but (E)-3-amino-2-[2-[[4-(3-chloro-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) 3.03 10.46 -16.49 2 7 0 110 424.917 6 ↓

Analogs

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Popular Name: 2-[[4-(3-methoxyphenyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-(3-methoxyphenyl)-5-(4-pyr…

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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) 1.97 8.83 -50.71 0 7 -1 93 341.372 6 ↓

Analogs

6276276
6276276
4491050
4491050

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Popular Name: 4-[5-butylsulfanyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]pyridine 4-[5-butylsulfanyl-4-(3,4-dimeth…

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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) 4.95 12.38 -9.27 0 4 0 44 338.48 6 ↓

Analogs

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Popular Name: 1-[[4-(o-tolyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one 1-[[4-(o-tolyl)-5-(4-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) 3.14 11.2 -12.6 0 5 0 61 338.436 6 ↓

Analogs

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Popular Name: 1-[[4-(p-tolyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one 1-[[4-(p-tolyl)-5-(4-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) 2.98 11.03 -12.06 0 5 0 61 338.436 6 ↓

Analogs

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Popular Name: 1-[[4-(4-chlorophenyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]thio]-3,3-dimethyl-butan-2-one 1-[[4-(4-chlorophenyl)-5-(4-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) 4.03 2.06 -9.27 0 5 0 60 386.908 6 ↓

Analogs

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Popular Name: BRD-K80758744-001-01-0 BRD-K80758744-001-01-0

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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) 4.16 1.44 -9.2 0 5 0 60 431.359 6 ↓

Analogs

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Popular Name: BRD-K30602701-001-01-2 BRD-K30602701-001-01-2

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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) 2.02 -2.69 -11.76 2 6 0 86 390.266 5 ↓

Analogs

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Popular Name: 1-[[4-(4-ethoxyphenyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethyl-butan-2-one 1-[[4-(4-ethoxyphenyl)-5-(4-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) 3.78 11.6 -10.42 0 6 0 70 396.516 8 ↓

Analogs

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Popular Name: (2R)-2-[[4-(4-methoxyphenyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propyl-propanamide (2R)-2-[[4-(4-methoxyphenyl)-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) 2.88 8.73 -12.31 1 7 0 82 397.504 8 ↓

Analogs

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Popular Name: (2S)-2-[[4-(4-methoxyphenyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propyl-propanamide (2S)-2-[[4-(4-methoxyphenyl)-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) 2.88 8.73 -12.19 1 7 0 82 397.504 8 ↓

Analogs

8333033
8333033
8333035
8333035

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Popular Name: (2S)-N,N-diisopropyl-2-[[4-(4-methoxyphenyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (2S)-N,N-diisopropyl-2-[[4-(4-me…

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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 11.96 -11.15 0 7 0 73 439.585 8 ↓

Analogs

8333033
8333033
8333035
8333035

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Popular Name: (2R)-N,N-diisopropyl-2-[[4-(4-methoxyphenyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (2R)-N,N-diisopropyl-2-[[4-(4-me…

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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 12 -11.27 0 7 0 73 439.585 8 ↓

Analogs

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Popular Name: 4-(4-propylphenyl)-5-(4-pyridyl)-1,2,4-triazole-3-thiol 4-(4-propylphenyl)-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) 3.58 10.49 -47.24 0 4 -1 44 295.391 4 ↓
Lo Low (pH 4.5-6) 2.85 10.41 -10.39 1 4 0 47 296.399 4 ↓

Analogs

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Popular Name: 4-(3-fluoro-4-methoxy-phenyl)-5-(4-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) 2.63 7.63 -44.14 0 5 -1 53 301.326 3 ↓
Lo Low (pH 4.5-6) 1.91 7.55 -12.23 1 5 0 56 302.334 3 ↓

Analogs

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Popular Name: 4-(3-chloro-4-methyl-phenyl)-5-(4-pyridyl)-1,2,4-triazole-3-thiol 4-(3-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) 3.54 9.37 -44.6 0 4 -1 44 301.782 2 ↓
Lo Low (pH 4.5-6) 2.81 9.28 -10.41 1 4 0 47 302.79 2 ↓

Analogs

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Popular Name: 4-(5-chloro-2-methyl-phenyl)-5-(4-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) 3.75 9.56 -46.33 0 4 -1 44 301.782 2 ↓
Lo Low (pH 4.5-6) 3.02 9.48 -10.68 1 4 0 47 302.79 2 ↓

Analogs

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Popular Name: 4-(3-bromophenyl)-5-(4-pyridyl)-1,2,4-triazole-3-thiol 4-(3-bromophenyl)-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) 3.27 8.89 -44.31 0 4 -1 44 332.206 2 ↓
Lo Low (pH 4.5-6) 2.54 8.8 -10.55 1 4 0 47 333.214 2 ↓

Analogs

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Popular Name: 4-(3-fluorophenyl)-5-(4-pyridyl)-1,2,4-triazole-3-thiol 4-(3-fluorophenyl)-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) 2.63 8.33 -44.71 0 4 -1 44 271.3 2 ↓
Lo Low (pH 4.5-6) 1.90 8.26 -11.18 1 4 0 47 272.308 2 ↓

Analogs

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

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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) 3.90 10.48 -48.37 0 4 -1 44 295.391 2 ↓
Lo Low (pH 4.5-6) 3.17 10.37 -10.59 1 4 0 47 296.399 2 ↓

Analogs

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Popular Name: 4-(2-ethyl-6-methyl-phenyl)-5-(4-pyridyl)-1,2,4-triazole-3-thiol 4-(2-ethyl-6-methyl-phenyl)-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) 3.96 10.08 -49.28 0 4 -1 44 295.391 3 ↓
Lo Low (pH 4.5-6) 3.24 9.9 -11.12 1 4 0 47 296.399 3 ↓

Analogs

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Popular Name: 4-(3-methylsulfanylphenyl)-5-(4-pyridyl)-1,2,4-triazole-3-thiol 4-(3-methylsulfanylphenyl)-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) 2.90 9.24 -50.49 0 4 -1 44 299.404 3 ↓
Lo Low (pH 4.5-6) 2.17 9.21 -12.08 1 4 0 47 300.412 3 ↓

Analogs

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Popular Name: 4-(3,5-dichlorophenyl)-5-(4-pyridyl)-1,2,4-triazole-3-thiol 4-(3,5-dichlorophenyl)-5-(4-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) 3.98 9.24 -41.31 0 4 -1 44 322.2 2 ↓
Lo Low (pH 4.5-6) 3.25 9.2 -8.91 1 4 0 47 323.208 2 ↓

Analogs

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Popular Name: 4-[3-(4-pyridyl)-5-sulfanyl-1,2,4-triazol-4-yl]benzamide 4-[3-(4-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) 1.09 5.05 -49.39 2 6 -1 87 296.335 3 ↓
Lo Low (pH 4.5-6) 0.37 4.97 -15.73 3 6 0 90 297.343 3 ↓

Analogs

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Popular Name: 4-(4-isopropylphenyl)-5-(4-pyridyl)-1,2,4-triazole-3-thiol 4-(4-isopropylphenyl)-5-(4-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) 3.79 10.2 -46.91 0 4 -1 44 295.391 3 ↓
Lo Low (pH 4.5-6) 3.06 10.12 -10.14 1 4 0 47 296.399 3 ↓

Analogs

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Popular Name: 4-(2-isopropylphenyl)-5-(4-pyridyl)-1,2,4-triazole-3-thiol 4-(2-isopropylphenyl)-5-(4-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) 3.48 10.27 -50.29 0 4 -1 44 295.391 3 ↓
Lo Low (pH 4.5-6) 2.75 10.28 -11.09 1 4 0 47 296.399 3 ↓

Analogs

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

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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) 2.83 8.51 -44.37 0 4 -1 44 307.28 2 ↓
Lo Low (pH 4.5-6) 2.11 8.42 -13 1 4 0 47 308.288 2 ↓

Analogs

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Popular Name: 4-(2,5-difluorophenyl)-5-(4-pyridyl)-1,2,4-triazole-3-thiol 4-(2,5-difluorophenyl)-5-(4-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) 2.95 8.46 -48.32 0 4 -1 44 289.29 2 ↓
Lo Low (pH 4.5-6) 2.23 8.37 -12.15 1 4 0 47 290.298 2 ↓

Analogs

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Popular Name: 4-(4-bromo-3-methyl-phenyl)-5-(4-pyridyl)-1,2,4-triazole-3-thiol 4-(4-bromo-3-methyl-phenyl)-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) 3.67 9.45 -43.23 0 4 -1 44 346.233 2 ↓
Lo Low (pH 4.5-6) 2.94 9.36 -9.37 1 4 0 47 347.241 2 ↓

Analogs

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Popular Name: 4-(4-bromo-2-fluoro-phenyl)-5-(4-pyridyl)-1,2,4-triazole-3-thiol 4-(4-bromo-2-fluoro-phenyl)-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) 3.39 9.02 -45.18 0 4 -1 44 350.196 2 ↓
Lo Low (pH 4.5-6) 2.66 8.93 -10.82 1 4 0 47 351.204 2 ↓

Analogs

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

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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) 4.59 9.93 -40.46 0 4 -1 44 356.645 2 ↓
Lo Low (pH 4.5-6) 3.86 9.84 -8.88 1 4 0 47 357.653 2 ↓

Analogs

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Popular Name: 4-(3-chloro-4-methoxy-phenyl)-5-(4-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) 3.15 8.12 -44.01 0 5 -1 53 317.781 3 ↓
Lo Low (pH 4.5-6) 2.42 8.03 -11.42 1 5 0 56 318.789 3 ↓

Analogs

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Popular Name: 4-(2-ethoxyphenyl)-5-(4-pyridyl)-1,2,4-triazole-3-thiol 4-(2-ethoxyphenyl)-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) 2.87 8.61 -53.45 0 5 -1 53 297.363 4 ↓
Lo Low (pH 4.5-6) 2.14 8.51 -13.42 1 5 0 56 298.371 4 ↓

Analogs

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Popular Name: 4-(2,6-dichloro-3-methyl-phenyl)-5-(4-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) 4.36 10.24 -49.13 0 4 -1 44 336.227 2 ↓
Lo Low (pH 4.5-6) 3.63 10.14 -12.59 1 4 0 47 337.235 2 ↓

Analogs

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Popular Name: 4-(4-bromo-2-methyl-phenyl)-5-(4-pyridyl)-1,2,4-triazole-3-thiol 4-(4-bromo-2-methyl-phenyl)-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) 3.67 9.66 -43.33 0 4 -1 44 346.233 2 ↓
Lo Low (pH 4.5-6) 2.94 9.57 -9.38 1 4 0 47 347.241 2 ↓

Analogs

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Popular Name: 4-(4-bromo-2,6-dichloro-phenyl)-5-(4-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) 4.72 10.26 -42.47 0 4 -1 44 401.096 2 ↓
Lo Low (pH 4.5-6) 3.99 10.16 -9.48 1 4 0 47 402.104 2 ↓

Analogs

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Popular Name: 4-(3-iodophenyl)-5-(4-pyridyl)-1,2,4-triazole-3-thiol 4-(3-iodophenyl)-5-(4-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) 3.55 9.37 -44.01 0 4 -1 44 379.206 2 ↓
Lo Low (pH 4.5-6) 2.82 9.27 -10.37 1 4 0 47 380.214 2 ↓

Analogs

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

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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) 4.98 10.55 -41.3 0 4 -1 44 489.998 2 ↓
Lo Low (pH 4.5-6) 4.25 10.46 -9.12 1 4 0 47 491.006 2 ↓

Analogs

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Popular Name: 4-(2,6-difluorophenyl)-5-(4-pyridyl)-1,2,4-triazole-3-thiol 4-(2,6-difluorophenyl)-5-(4-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) 2.93 8.51 -55.04 0 4 -1 44 289.29 2 ↓
Lo Low (pH 4.5-6) 2.20 8.41 -15.45 1 4 0 47 290.298 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-iodophenyl)-5-(4-pyridyl)-1,2,4-triazole-3-thiol 4-(4-iodophenyl)-5-(4-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) 3.36 9.37 -42.62 0 4 -1 44 379.206 2 ↓
Lo Low (pH 4.5-6) 2.63 9.29 -9.33 1 4 0 47 380.214 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 4.59 10.15 -42.68 0 4 -1 44 356.645 2 ↓
Lo Low (pH 4.5-6) 3.86 10.05 -9.63 1 4 0 47 357.653 2 ↓

Analogs

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Popular Name: 4-(4-fluoro-2-methyl-phenyl)-5-(4-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) 3.03 9.11 -43.28 0 4 -1 44 285.327 2 ↓
Lo Low (pH 4.5-6) 2.30 9.03 -9.77 1 4 0 47 286.335 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2,4-difluorophenyl)-5-(4-pyridyl)-1,2,4-triazole-3-thiol 4-(2,4-difluorophenyl)-5-(4-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) 2.74 8.46 -45.16 0 4 -1 44 289.29 2 ↓
Lo Low (pH 4.5-6) 2.01 8.36 -11.26 1 4 0 47 290.298 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3,4-difluorophenyl)-5-(4-pyridyl)-1,2,4-triazole-3-thiol 4-(3,4-difluorophenyl)-5-(4-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) 2.74 8.39 -40.04 0 4 -1 44 289.29 2 ↓
Lo Low (pH 4.5-6) 2.01 8.31 -10.51 1 4 0 47 290.298 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3-fluoro-4-methyl-phenyl)-5-(4-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) 3.03 8.98 -44.62 0 4 -1 44 285.327 2 ↓
Lo Low (pH 4.5-6) 2.30 8.9 -10.92 1 4 0 47 286.335 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[3-(4-pyridyl)-5-sulfanyl-1,2,4-triazol-4-yl]benzonitrile 4-[3-(4-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) 2.03 8.66 -42.84 0 5 -1 67 278.32 2 ↓
Lo Low (pH 4.5-6) 1.30 8.58 -12.69 1 5 0 70 279.328 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3-ethylphenyl)-5-(4-pyridyl)-1,2,4-triazole-3-thiol 4-(3-ethylphenyl)-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) 3.38 9.65 -48.94 0 4 -1 44 281.364 3 ↓
Lo Low (pH 4.5-6) 2.65 9.63 -10.84 1 4 0 47 282.372 3 ↓

Parameters Provided:

ring.id = 45552
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 = 45552 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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