UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-(2-methoxy-5-methyl-phenyl)-3-phenyl-1H-1,2,4-triazole 5-(2-methoxy-5-methyl-phenyl)-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) 4.06 8.58 -10.79 1 4 0 51 265.316 3 ↓

Analogs

32627991
32627991
36997237
36997237

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Popular Name: 2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline 2-(3-phenyl-1H-1,2,4-triazol-5-y…

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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) 3.06 6.87 -7.87 3 4 0 68 236.278 2 ↓
Ref Reference (pH 7) 3.06 6.14 -8.37 3 4 0 68 236.278 2 ↓

Analogs

36997237
36997237

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Popular Name: 2-[5-(p-tolyl)-4H-1,2,4-triazol-3-yl]aniline 2-[5-(p-tolyl)-4H-1,2,4-triazol-…

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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) 3.51 7.55 -7.74 3 4 0 68 250.305 2 ↓

Analogs

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Popular Name: 4-bromo-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)aniline 4-bromo-2-(2-methyl-5-phenyl-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) 3.91 7.88 -8.09 2 4 0 57 329.201 2 ↓

Analogs

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Popular Name: 2-[4-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)phenyl]ethanamine 2-[4-(2-methyl-5-phenyl-1,2,4-tr…

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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) 2.67 7.93 -57.88 3 4 1 58 279.367 4 ↓

Analogs

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Popular Name: 2-fluoro-5-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)aniline 2-fluoro-5-(2-methyl-5-phenyl-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) 3.27 7.08 -10.1 2 4 0 57 268.295 2 ↓

Analogs

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Popular Name: 4-fluoro-3-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)aniline 4-fluoro-3-(2-methyl-5-phenyl-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) 2.86 7.09 -13.59 2 4 0 57 268.295 2 ↓

Analogs

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Popular Name: 2-amino-5-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)phenol 2-amino-5-(2-methyl-5-phenyl-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) 2.88 4.26 -13.02 3 5 0 77 266.304 2 ↓
Lo Low (pH 4.5-6) 2.88 4.69 -27.34 4 5 1 78 267.312 2 ↓

Analogs

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Popular Name: 2,4-difluoro-5-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)aniline 2,4-difluoro-5-(2-methyl-5-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) 3.36 7.18 -11.84 2 4 0 57 286.285 2 ↓

Analogs

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Popular Name: 4-chloro-3-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)aniline 4-chloro-3-(2-methyl-5-phenyl-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) 3.37 7.59 -11.73 2 4 0 57 284.75 2 ↓

Analogs

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Popular Name: [3-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)phenyl]methanamine [3-(2-methyl-5-phenyl-1,2,4-tria…

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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 7.15 -61.26 3 4 1 58 265.34 3 ↓
Hi High (pH 8-9.5) 2.85 6.74 -10.15 2 4 0 57 264.332 3 ↓

Analogs

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Popular Name: 5-bromo-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)aniline 5-bromo-2-(2-methyl-5-phenyl-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) 3.91 7.89 -7.82 2 4 0 57 329.201 2 ↓

Analogs

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Popular Name: 3-fluoro-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)aniline 3-fluoro-2-(2-methyl-5-phenyl-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) 3.24 7.1 -10.02 2 4 0 57 268.295 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)phenyl]methanamine [4-(2-methyl-5-phenyl-1,2,4-tria…

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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 7.15 -58.53 3 4 1 58 265.34 3 ↓
Hi High (pH 8-9.5) 2.88 6.75 -10.27 2 4 0 57 264.332 3 ↓

Analogs

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Popular Name: 2-chloro-5-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)aniline 2-chloro-5-(2-methyl-5-phenyl-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) 3.78 7.58 -9.66 2 4 0 57 284.75 2 ↓

Analogs

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Popular Name: 4-fluoro-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)aniline 4-fluoro-2-(2-methyl-5-phenyl-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) 3.27 7.33 -8.63 2 4 0 57 268.295 2 ↓

Analogs

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Popular Name: 4-methyl-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)aniline 4-methyl-2-(2-methyl-5-phenyl-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 7.93 -8.83 2 4 0 57 264.332 2 ↓

Analogs

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Popular Name: 2-methyl-6-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)aniline 2-methyl-6-(2-methyl-5-phenyl-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) 3.53 8.1 -8.96 2 4 0 57 264.332 2 ↓

Analogs

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Popular Name: 4-chloro-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)aniline 4-chloro-2-(2-methyl-5-phenyl-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) 3.78 7.77 -8.16 2 4 0 57 284.75 2 ↓

Analogs

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Popular Name: 5-chloro-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)aniline 5-chloro-2-(2-methyl-5-phenyl-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) 3.78 7.78 -7.95 2 4 0 57 284.75 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)aniline 4-(2-methyl-5-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) 2.77 6.99 -11.45 2 4 0 57 250.305 2 ↓
Lo Low (pH 4.5-6) 2.77 7.43 -25.48 3 4 1 58 251.313 2 ↓

Analogs

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Popular Name: 2-methyl-4-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)aniline 2-methyl-4-(2-methyl-5-phenyl-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 7.76 -11.6 2 4 0 57 264.332 2 ↓
Lo Low (pH 4.5-6) 3.55 8.19 -25.2 3 4 1 58 265.34 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)aniline 3-(2-methyl-5-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) 2.74 7 -11.12 2 4 0 57 250.305 2 ↓

Analogs

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Popular Name: 5-fluoro-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)aniline 5-fluoro-2-(2-methyl-5-phenyl-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) 3.27 7.35 -8.27 2 4 0 57 268.295 2 ↓

Analogs

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Popular Name: 2-methyl-5-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)aniline 2-methyl-5-(2-methyl-5-phenyl-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 7.76 -11.02 2 4 0 57 264.332 2 ↓

Analogs

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Popular Name: N-methyl-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)aniline N-methyl-2-(2-methyl-5-phenyl-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) 3.50 8.22 -9.24 1 4 0 43 264.332 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)aniline 2-(2-methyl-5-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) 3.13 7.26 -9.03 2 4 0 57 250.305 2 ↓

Analogs

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Popular Name: 5-amino-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)phenol 5-amino-2-(2-methyl-5-phenyl-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) 2.48 4.29 -13.12 3 5 0 77 266.304 2 ↓
Lo Low (pH 4.5-6) 2.48 4.74 -24.84 4 5 1 78 267.312 2 ↓

Analogs

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Popular Name: 2,4-dichloro-6-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)aniline 2,4-dichloro-6-(2-methyl-5-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) 4.39 8.34 -6.77 2 4 0 57 319.195 2 ↓

Analogs

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Popular Name: 3-methyl-4-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)aniline 3-methyl-4-(2-methyl-5-phenyl-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 7.6 -10.39 2 4 0 57 264.332 2 ↓
Lo Low (pH 4.5-6) 3.14 8.05 -24.42 3 4 1 58 265.34 2 ↓

Analogs

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Popular Name: 3-chloro-4-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)aniline 3-chloro-4-(2-methyl-5-phenyl-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) 3.37 7.59 -12.07 2 4 0 57 284.75 2 ↓
Lo Low (pH 4.5-6) 3.37 7.99 -24.01 3 4 1 58 285.758 2 ↓

Analogs

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Popular Name: 2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)benzoic 2-(2-methyl-5-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) 3.21 9.73 -64.26 0 5 -1 71 278.291 3 ↓

Analogs

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Popular Name: 5-(5-fluoro-2-methyl-phenyl)-3-phenyl-1H-1,2,4-triazole 5-(5-fluoro-2-methyl-phenyl)-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) 4.16 9.44 -7.08 1 3 0 42 253.28 2 ↓

Analogs

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Popular Name: 4-iodo-2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)aniline 4-iodo-2-(2-methyl-5-phenyl-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) 4.18 8.35 -7.83 2 4 0 57 376.201 2 ↓

Analogs

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Popular Name: 2,4-dibromo-6-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)aniline 2,4-dibromo-6-(2-methyl-5-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) 4.65 8.58 -6.61 2 4 0 57 408.097 2 ↓

Analogs

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Popular Name: 2,4-dimethyl-6-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)aniline 2,4-dimethyl-6-(2-methyl-5-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) 3.93 8.7 -8.76 2 4 0 57 278.359 2 ↓

Analogs

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Popular Name: 2-bromo-6-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)aniline 2-bromo-6-(2-methyl-5-phenyl-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) 3.89 7.99 -8.66 2 4 0 57 329.201 2 ↓

Analogs

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Popular Name: 2-fluoro-4-(5-phenyl-1H-1,2,4-triazol-3-yl)aniline 2-fluoro-4-(5-phenyl-1H-1,2,4-tr…

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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) 3.20 6.2 -8.94 3 4 0 68 254.268 2 ↓

Analogs

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Popular Name: 2-fluoro-4-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)aniline 2-fluoro-4-(2-methyl-5-phenyl-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) 3.27 7.09 -12.44 2 4 0 57 268.295 2 ↓
Lo Low (pH 4.5-6) 3.27 7.53 -27.85 3 4 1 58 269.303 2 ↓

Analogs

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Popular Name: 3-[2-(2-ethoxyethoxy)phenyl]-5-phenyl-4H-1,2,4-triazole 3-[2-(2-ethoxyethoxy)phenyl]-5-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) 3.90 9.05 -13.19 1 5 0 60 309.369 7 ↓

Analogs

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Popular Name: (2S)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-2-ureido-propanamide (2S)-N-[2-(3-phenyl-1H-1,2,4-tri…

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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) 2.15 4.48 -13.56 5 8 0 126 350.382 5 ↓
Mid Mid (pH 6-8) 2.15 4.26 -13.79 5 8 0 126 350.382 5 ↓

Analogs

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Popular Name: (2R)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-2-ureido-propanamide (2R)-N-[2-(3-phenyl-1H-1,2,4-tri…

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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) 2.15 4.49 -13.51 5 8 0 126 350.382 5 ↓
Mid Mid (pH 6-8) 2.15 4.25 -13.54 5 8 0 126 350.382 5 ↓

Analogs

8550580
8550580

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Popular Name: 5-(3,4-dimethoxyphenyl)-3-phenyl-1H-1,2,4-triazole 5-(3,4-dimethoxyphenyl)-3-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) 3.27 7.44 -11.16 1 5 0 60 281.315 4 ↓

Analogs

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Popular Name: 5-(4-bromo-2-fluoro-phenyl)-3-phenyl-1H-1,2,4-triazole 5-(4-bromo-2-fluoro-phenyl)-3-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) 4.52 9.07 -9.8 1 3 0 42 318.149 2 ↓

Analogs

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Popular Name: 5-(5-bromo-2-fluoro-phenyl)-3-phenyl-1H-1,2,4-triazole 5-(5-bromo-2-fluoro-phenyl)-3-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) 4.52 9.06 -9.01 1 3 0 42 318.149 2 ↓

Analogs

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Popular Name: 5-(2-chloro-6-fluoro-phenyl)-3-phenyl-1H-1,2,4-triazole 5-(2-chloro-6-fluoro-phenyl)-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) 4.37 9.21 -9.62 1 3 0 42 273.698 2 ↓

Analogs

34979032
34979032

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Popular Name: 5-(2,6-dichlorophenyl)-3-phenyl-1H-1,2,4-triazole 5-(2,6-dichlorophenyl)-3-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) 4.88 9.66 -9.65 1 3 0 42 290.153 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2,4-dimethoxyphenyl)-3-phenyl-1H-1,2,4-triazole 5-(2,4-dimethoxyphenyl)-3-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) 3.67 7.22 -11.58 1 5 0 60 281.315 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(5-chloro-2-fluoro-phenyl)-3-phenyl-1H-1,2,4-triazole 5-(5-chloro-2-fluoro-phenyl)-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) 4.39 8.95 -9.17 1 3 0 42 273.698 2 ↓

Analogs

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Popular Name: 5-(2,3-dichlorophenyl)-3-phenyl-1H-1,2,4-triazole 5-(2,3-dichlorophenyl)-3-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) 4.88 9.55 -10.54 1 3 0 42 290.153 2 ↓

Parameters Provided:

ring.id = 37599
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 = 37599 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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