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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-[3-methoxypropyl(methyl)amino]-4-phenyl-1,2,4-triazole-3-thiol 5-[3-methoxypropyl(methyl)amino]…

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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) 1.40 9.8 -13.17 1 5 0 46 278.381 6 ↓
Lo Low (pH 4.5-6) 1.40 9.9 -44.2 2 5 1 47 279.389 6 ↓

Analogs

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Popular Name: 4-(4-dimethylaminophenyl)-5-methyl-1,2,4-triazole-3-thiol 4-(4-dimethylaminophenyl)-5-meth…

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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) 0.91 7.73 -12.12 1 4 0 37 234.328 2 ↓
Mid Mid (pH 6-8) 1.64 7.86 -49.48 0 4 -1 34 233.32 2 ↓

Analogs

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Popular Name: 4-(4-dimethylaminophenyl)-5-ethyl-1,2,4-triazole-3-thiol 4-(4-dimethylaminophenyl)-5-ethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.48 8.56 -11.48 1 4 0 37 248.355 3 ↓
Mid Mid (pH 6-8) 2.21 8.36 -50 0 4 -1 34 247.347 3 ↓

Analogs

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Popular Name: 4-(4-dimethylaminophenyl)-5-isopropyl-1,2,4-triazole-3-thiol 4-(4-dimethylaminophenyl)-5-isop…

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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 8.89 -10.95 1 4 0 37 262.382 3 ↓
Mid Mid (pH 6-8) 2.69 8.88 -50.35 0 4 -1 34 261.374 3 ↓

Analogs

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Popular Name: 5-[methyl(pentyl)amino]-4-phenyl-1,2,4-triazole-3-thiol 5-[methyl(pentyl)amino]-4-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) 3.09 12.29 -11.22 1 4 0 37 276.409 6 ↓
Lo Low (pH 4.5-6) 3.81 12.3 -41.9 1 4 0 35 276.409 6 ↓

Analogs

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Popular Name: 5-[methyl-[(2R)-2-methylbutyl]amino]-4-phenyl-1,2,4-triazole-3-thiol 5-[methyl-[(2R)-2-methylbutyl]am…

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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) 2.77 11.9 -11.13 1 4 0 37 276.409 5 ↓
Mid Mid (pH 6-8) 2.77 11.62 -43.46 2 4 1 38 277.417 5 ↓
Lo Low (pH 4.5-6) 3.50 12.04 -39.77 1 4 0 35 276.409 5 ↓

Analogs

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Popular Name: 5-[methyl-[(2S)-2-methylbutyl]amino]-4-phenyl-1,2,4-triazole-3-thiol 5-[methyl-[(2S)-2-methylbutyl]am…

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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) 2.77 11.4 -11.2 1 4 0 37 276.409 5 ↓
Mid Mid (pH 6-8) 2.77 11.69 -43.39 2 4 1 38 277.417 5 ↓
Lo Low (pH 4.5-6) 3.50 11.41 -45.42 1 4 0 35 276.409 5 ↓

Analogs

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Popular Name: 5-[1-ethylpropyl(methyl)amino]-4-phenyl-1,2,4-triazole-3-thiol 5-[1-ethylpropyl(methyl)amino]-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) 2.89 12.53 -10.96 1 4 0 37 276.409 5 ↓
Lo Low (pH 4.5-6) 3.61 10.35 -42.1 1 4 0 35 276.409 5 ↓

Analogs

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Popular Name: 5-[[(1R)-1,2-dimethylpropyl]-methyl-amino]-4-phenyl-1,2,4-triazole-3-thiol 5-[[(1R)-1,2-dimethylpropyl]-met…

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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) 2.60 12.24 -10.69 1 4 0 37 276.409 4 ↓
Lo Low (pH 4.5-6) 3.32 10.75 -42.55 1 4 0 35 276.409 4 ↓

Analogs

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Popular Name: 5-[[(1S)-1,2-dimethylpropyl]-methyl-amino]-4-phenyl-1,2,4-triazole-3-thiol 5-[[(1S)-1,2-dimethylpropyl]-met…

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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) 2.60 12.11 -10.7 1 4 0 37 276.409 4 ↓
Lo Low (pH 4.5-6) 3.32 10.86 -40.57 1 4 0 35 276.409 4 ↓

Analogs

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Popular Name: 5-[methyl-[(1R)-1-methylbutyl]amino]-4-phenyl-1,2,4-triazole-3-thiol 5-[methyl-[(1R)-1-methylbutyl]am…

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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) 2.91 12.29 -10.85 1 4 0 37 276.409 5 ↓
Mid Mid (pH 6-8) 2.91 11.56 -41.29 2 4 1 38 277.417 5 ↓
Lo Low (pH 4.5-6) 3.64 11.13 -43.49 1 4 0 35 276.409 5 ↓

Analogs

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Popular Name: 5-[methyl-[(1S)-1-methylbutyl]amino]-4-phenyl-1,2,4-triazole-3-thiol 5-[methyl-[(1S)-1-methylbutyl]am…

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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) 2.91 12.29 -10.9 1 4 0 37 276.409 5 ↓
Mid Mid (pH 6-8) 2.91 11.54 -41.16 2 4 1 38 277.417 5 ↓
Lo Low (pH 4.5-6) 3.64 10.92 -43.01 1 4 0 35 276.409 5 ↓

Analogs

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Popular Name: 5-(dibutylamino)-4-phenyl-1,2,4-triazole-3-thiol 5-(dibutylamino)-4-phenyl-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) 4.02 13.88 -10.67 1 4 0 37 304.463 8 ↓
Mid Mid (pH 6-8) 4.02 13.42 -41.96 2 4 1 38 305.471 8 ↓
Lo Low (pH 4.5-6) 4.75 13.14 -41.67 1 4 0 35 304.463 8 ↓

Analogs

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Popular Name: 5-[isopropyl(methyl)amino]-4-phenyl-1,2,4-triazole-3-thiol 5-[isopropyl(methyl)amino]-4-phe…

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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) 1.82 10.5 -10.84 1 4 0 37 248.355 3 ↓
Lo Low (pH 4.5-6) 2.54 9.57 -42.29 1 4 0 35 248.355 3 ↓

Analogs

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Popular Name: 5-[ethyl(propyl)amino]-4-phenyl-1,2,4-triazole-3-thiol 5-[ethyl(propyl)amino]-4-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) 2.40 11.57 -10.73 1 4 0 37 262.382 5 ↓
Lo Low (pH 4.5-6) 3.13 10.76 -41.61 1 4 0 35 262.382 5 ↓

Analogs

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Popular Name: 5-[methyl-[(1R)-1-methylpropyl]amino]-4-phenyl-1,2,4-triazole-3-thiol 5-[methyl-[(1R)-1-methylpropyl]a…

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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) 2.35 11.51 -10.89 1 4 0 37 262.382 4 ↓
Lo Low (pH 4.5-6) 3.08 10.1 -41.78 1 4 0 35 262.382 4 ↓

Analogs

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Popular Name: 5-[methyl-[(1S)-1-methylpropyl]amino]-4-phenyl-1,2,4-triazole-3-thiol 5-[methyl-[(1S)-1-methylpropyl]a…

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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) 2.35 11.51 -10.92 1 4 0 37 262.382 4 ↓
Lo Low (pH 4.5-6) 3.08 10.22 -42.23 1 4 0 35 262.382 4 ↓

Analogs

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Popular Name: 5-[ethyl(isobutyl)amino]-4-phenyl-1,2,4-triazole-3-thiol 5-[ethyl(isobutyl)amino]-4-pheny…

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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) 2.64 11.06 -10.91 1 4 0 37 276.409 5 ↓
Lo Low (pH 4.5-6) 3.37 11.27 -40.21 1 4 0 35 276.409 5 ↓

Analogs

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Popular Name: 5-[ethyl(methyl)amino]-4-phenyl-1,2,4-triazole-3-thiol 5-[ethyl(methyl)amino]-4-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) 1.52 9.98 -11.38 1 4 0 37 234.328 3 ↓
Lo Low (pH 4.5-6) 2.25 9.98 -42.01 1 4 0 35 234.328 3 ↓

Analogs

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Popular Name: 5-[ethyl(isopropyl)amino]-4-phenyl-1,2,4-triazole-3-thiol 5-[ethyl(isopropyl)amino]-4-phen…

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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) 2.19 11.01 -11.14 1 4 0 37 262.382 4 ↓
Lo Low (pH 4.5-6) 2.92 9.6 -42.41 1 4 0 35 262.382 4 ↓

Analogs

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Popular Name: 5-[isobutyl(methyl)amino]-4-phenyl-1,2,4-triazole-3-thiol 5-[isobutyl(methyl)amino]-4-phen…

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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) 2.27 11.25 -11.09 1 4 0 37 262.382 4 ↓
Lo Low (pH 4.5-6) 2.99 11.37 -40.05 1 4 0 35 262.382 4 ↓

Analogs

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Popular Name: 5-[ethyl-[(1R)-1-methylpropyl]amino]-4-phenyl-1,2,4-triazole-3-thiol 5-[ethyl-[(1R)-1-methylpropyl]am…

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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 11.98 -10.59 1 4 0 37 276.409 5 ↓
Lo Low (pH 4.5-6) 3.46 10.99 -41.24 1 4 0 35 276.409 5 ↓

Analogs

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Popular Name: 5-[ethyl-[(1S)-1-methylpropyl]amino]-4-phenyl-1,2,4-triazole-3-thiol 5-[ethyl-[(1S)-1-methylpropyl]am…

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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 11.9 -10.7 1 4 0 37 276.409 5 ↓
Lo Low (pH 4.5-6) 3.46 10.14 -42.55 1 4 0 35 276.409 5 ↓

Analogs

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Popular Name: 5-[isopropyl(propyl)amino]-4-phenyl-1,2,4-triazole-3-thiol 5-[isopropyl(propyl)amino]-4-phe…

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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) 2.70 11.78 -10.96 1 4 0 37 276.409 5 ↓
Lo Low (pH 4.5-6) 3.42 10.34 -42.26 1 4 0 35 276.409 5 ↓

Analogs

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Popular Name: 5-[methyl(propyl)amino]-4-phenyl-1,2,4-triazole-3-thiol 5-[methyl(propyl)amino]-4-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) 2.02 10.73 -11.19 1 4 0 37 248.355 4 ↓
Lo Low (pH 4.5-6) 2.75 10.73 -41.62 1 4 0 35 248.355 4 ↓

Analogs

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Popular Name: 2-[[4-(3-chlorophenyl)-5-thioxo-1,2,4-triazol-1-yl]methyl-methyl-amino]-N-isopropyl-acetamide 2-[[4-(3-chlorophenyl)-5-thioxo-…

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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) 1.95 11.55 -45.01 2 6 1 56 354.887 6 ↓
Mid Mid (pH 6-8) 1.95 9.13 -17.23 1 6 0 55 353.879 6 ↓

Analogs

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Popular Name: N-(3-methoxypropyl)-2-[methyl-[[4-(o-tolyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]amino]acetamide N-(3-methoxypropyl)-2-[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) 1.28 10.88 -46.08 2 7 1 66 364.495 9 ↓
Mid Mid (pH 6-8) 1.28 8.44 -18.71 1 7 0 64 363.487 9 ↓

Analogs

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Popular Name: 4-[2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazole-3-thiol 4-[2-fluoro-5-(trifluoromethyl)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) 2.22 8.5 -12.47 1 3 0 34 277.246 2 ↓
Mid Mid (pH 6-8) 2.94 8.63 -47.63 0 3 -1 31 276.238 2 ↓

Analogs

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Popular Name: 5-ethyl-4-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thiol 5-ethyl-4-[2-fluoro-5-(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) 2.79 9.32 -11.84 1 3 0 34 291.273 3 ↓
Mid Mid (pH 6-8) 3.52 9.22 -47.79 0 3 -1 31 290.265 3 ↓

Analogs

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Popular Name: 4-[2-fluoro-5-(trifluoromethyl)phenyl]-5-isopropyl-1,2,4-triazole-3-thiol 4-[2-fluoro-5-(trifluoromethyl)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) 3.27 9.69 -11.35 1 3 0 34 305.3 3 ↓
Mid Mid (pH 6-8) 4.00 9.65 -48.21 0 3 -1 31 304.292 3 ↓

Analogs

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Popular Name: 5-methyl-2-[[methyl(propyl)amino]methyl]-4-(o-tolyl)-1,2,4-triazole-3-thione 5-methyl-2-[[methyl(propyl)amino…

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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 13 -36.86 1 4 1 27 291.444 5 ↓
Hi High (pH 8-9.5) 2.38 10.51 -11.75 0 4 0 26 290.436 5 ↓

Analogs

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Popular Name: 5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-2-[[methyl(propyl)amino]methyl]-1,2,4-triazole-3- 5-[(1R)-1-(dimethylamino)ethyl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.31 11.15 -37.16 1 5 1 30 352.503 7 ↓
Hi High (pH 8-9.5) 2.31 8.7 -9.43 0 5 0 29 351.495 7 ↓
Mid Mid (pH 6-8) 2.31 13.93 -103.25 2 5 2 32 353.511 7 ↓

Analogs

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Popular Name: 4-(3-chlorophenyl)-2-[[methyl(propyl)amino]methyl]-1,2,4-triazole-3-thione 4-(3-chlorophenyl)-2-[[methyl(pr…

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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) 2.55 12.91 -39.27 1 4 1 27 297.835 5 ↓
Hi High (pH 8-9.5) 2.55 10.43 -10.94 0 4 0 26 296.827 5 ↓

Analogs

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Popular Name: 4-[4-(diethylamino)phenyl]-5-methyl-1,2,4-triazole-3-thiol 4-[4-(diethylamino)phenyl]-5-met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.66 9.62 -11.58 1 4 0 37 262.382 4 ↓
Mid Mid (pH 6-8) 2.39 9.72 -49.61 0 4 -1 34 261.374 4 ↓
Lo Low (pH 4.5-6) 1.66 9.72 -32.04 2 4 0 38 263.39 4 ↓

Analogs

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Popular Name: 4-[4-(diethylamino)phenyl]-5-ethyl-1,2,4-triazole-3-thiol 4-[4-(diethylamino)phenyl]-5-eth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.23 10.47 -10.99 1 4 0 37 276.409 5 ↓
Mid Mid (pH 6-8) 2.96 10.24 -49.85 0 4 -1 34 275.401 5 ↓
Lo Low (pH 4.5-6) 2.23 10.57 -29.9 2 4 0 38 277.417 5 ↓

Analogs

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Popular Name: 4-[4-(diethylamino)phenyl]-5-isopropyl-1,2,4-triazole-3-thiol 4-[4-(diethylamino)phenyl]-5-iso…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.72 10.8 -10.48 1 4 0 37 290.436 5 ↓
Mid Mid (pH 6-8) 3.45 10.79 -50.29 0 4 -1 34 289.428 5 ↓
Lo Low (pH 4.5-6) 2.72 10.88 -31.8 2 4 0 38 291.444 5 ↓

Analogs

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Popular Name: 2-[[4-(o-tolyl)-5-thioxo-1,2,4-triazol-1-yl]methyl-propyl-amino]acetonitrile 2-[[4-(o-tolyl)-5-thioxo-1,2,4-t…

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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) 2.08 10.43 -15.26 0 5 0 50 301.419 6 ↓

Analogs

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Popular Name: N-[3-[1-[[methyl(propyl)amino]methyl]-5-thioxo-1,2,4-triazol-4-yl]phenyl]acetamide N-[3-[1-[[methyl(propyl)amino]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) 1.09 11.16 -44.96 2 6 1 56 320.442 6 ↓
Hi High (pH 8-9.5) 1.09 8.69 -16.51 1 6 0 55 319.434 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-2-[[methyl(propyl)amino]methyl]-1,2,4-triazole-3- 5-[(1S)-1-(dimethylamino)ethyl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.31 11.21 -36.76 1 5 1 30 352.503 7 ↓
Hi High (pH 8-9.5) 2.31 8.77 -9.25 0 5 0 29 351.495 7 ↓
Mid Mid (pH 6-8) 2.31 13.6 -104.18 2 5 2 32 353.511 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-2-[[4-(o-tolyl)-5-thioxo-1,2,4-triazol-1-yl]methyl-propyl-amino]acetamide N,N-dimethyl-2-[[4-(o-tolyl)-5-t…

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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) 1.21 13.17 -35 1 6 1 48 348.496 7 ↓
Hi High (pH 8-9.5) 1.21 11.02 -14.12 0 6 0 46 347.488 7 ↓

Analogs

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Popular Name: 4-(4-butylphenyl)-5-isopropyl-1,2,4-triazole-3-thiol 4-(4-butylphenyl)-5-isopropyl-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) 3.73 11.51 -9.86 1 3 0 34 275.421 5 ↓
Mid Mid (pH 6-8) 4.46 11.48 -48.93 0 3 -1 31 274.413 5 ↓

Analogs

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Popular Name: 5-isopropyl-4-(4-propylphenyl)-1,2,4-triazole-3-thiol 5-isopropyl-4-(4-propylphenyl)-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) 3.17 10.72 -9.81 1 3 0 34 261.394 4 ↓
Mid Mid (pH 6-8) 3.90 10.7 -48.83 0 3 -1 31 260.386 4 ↓

Analogs

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Popular Name: 5-ethyl-4-(4-propylphenyl)-1,2,4-triazole-3-thiol 5-ethyl-4-(4-propylphenyl)-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) 2.69 10.39 -10.58 1 3 0 34 247.367 4 ↓
Mid Mid (pH 6-8) 3.41 10.25 -48.36 0 3 -1 31 246.359 4 ↓

Analogs

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Popular Name: 5-methyl-4-(4-propylphenyl)-1,2,4-triazole-3-thiol 5-methyl-4-(4-propylphenyl)-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) 2.11 9.53 -11.14 1 3 0 34 233.34 3 ↓
Mid Mid (pH 6-8) 2.84 9.64 -48.13 0 3 -1 31 232.332 3 ↓

Analogs

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Popular Name: 4-(3-fluoro-4-methoxy-phenyl)-5-isopropyl-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) 2.22 7.86 -10.83 1 4 0 43 267.329 3 ↓
Mid Mid (pH 6-8) 2.95 7.84 -49.51 0 4 -1 40 266.321 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-ethyl-4-(3-fluoro-4-methoxy-phenyl)-1,2,4-triazole-3-thiol 5-ethyl-4-(3-fluoro-4-methoxy-ph…

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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) 1.74 7.53 -11.5 1 4 0 43 253.302 3 ↓
Mid Mid (pH 6-8) 2.47 7.3 -49.21 0 4 -1 40 252.294 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3-fluoro-4-methoxy-phenyl)-5-methyl-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) 1.17 6.71 -12.06 1 4 0 43 239.275 2 ↓
Mid Mid (pH 6-8) 1.90 6.84 -49.29 0 4 -1 40 238.267 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[ethyl-[(4-phenyl-5-thioxo-1,2,4-triazol-1-yl)methyl]amino]propanenitrile 3-[ethyl-[(4-phenyl-5-thioxo-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) 0.64 10.47 -15.64 0 5 0 50 287.392 6 ↓
Mid Mid (pH 6-8) 0.64 12.45 -51.3 1 5 1 51 288.4 6 ↓

Analogs

20588877
20588877

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-(difluoromethoxy)phenyl]-5-isopropyl-1,2,4-triazole-3-thiol 4-[4-(difluoromethoxy)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) 2.48 8.07 -11.5 1 4 0 43 285.319 4 ↓
Mid Mid (pH 6-8) 3.21 8.05 -50.26 0 4 -1 40 284.311 4 ↓

Analogs

20589758
20589758

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Popular Name: 4-[2-(difluoromethoxy)phenyl]-5-isopropyl-1,2,4-triazole-3-thiol 4-[2-(difluoromethoxy)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) 2.64 8.24 -13.07 1 4 0 43 285.319 4 ↓
Mid Mid (pH 6-8) 3.37 8.21 -51.25 0 4 -1 40 284.311 4 ↓

Parameters Provided:

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filter.purchasability = annotated
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Structural Results Found: (before additional filtering)

SQL Query Was

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