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Analogs

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Popular Name: 5-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-1H-1,2,4-triazole 5-[(3,4-dimethoxyphenyl)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) 1.77 5.64 -11.7 1 5 0 60 247.298 5 ↓

Analogs

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Popular Name: 3-ethyl-5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole 3-ethyl-5-[(4-methoxyphenyl)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) 2.17 5.75 -9 1 4 0 51 217.272 4 ↓

Analogs

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Popular Name: 5-[(4-bromophenyl)methyl]-3-ethyl-1H-1,2,4-triazole 5-[(4-bromophenyl)methyl]-3-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) 2.93 7.07 -7.82 1 3 0 42 266.142 3 ↓

Analogs

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Popular Name: 3-ethyl-5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole 3-ethyl-5-[(4-fluorophenyl)methy…

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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) 2.28 6.52 -8.6 1 3 0 42 205.236 3 ↓

Analogs

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Popular Name: 3-ethyl-5-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazole 3-ethyl-5-[(3-methoxyphenyl)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) 2.15 5.75 -9.41 1 4 0 51 217.272 4 ↓

Analogs

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Popular Name: 3-ethyl-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole 3-ethyl-5-[(3-fluorophenyl)methy…

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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) 2.26 6.52 -9.07 1 3 0 42 205.236 3 ↓

Analogs

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Popular Name: 5-[(2-chlorophenyl)methyl]-3-ethyl-1H-1,2,4-triazole 5-[(2-chlorophenyl)methyl]-3-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) 2.75 6.97 -7.74 1 3 0 42 221.691 3 ↓

Analogs

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Popular Name: 3-ethyl-5-(o-tolylmethyl)-1H-1,2,4-triazole 3-ethyl-5-(o-tolylmethyl)-1H-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) 2.52 7.2 -6.96 1 3 0 42 201.273 3 ↓

Analogs

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Popular Name: 5-benzyl-3-ethyl-1H-1,2,4-triazole 5-benzyl-3-ethyl-1H-1,2,4-triazole

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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) 2.12 6.45 -7.38 1 3 0 42 187.246 3 ↓

Analogs

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Popular Name: 5-[(4-chlorophenyl)methyl]-3-ethyl-1H-1,2,4-triazole 5-[(4-chlorophenyl)methyl]-3-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) 2.80 6.97 -7.89 1 3 0 42 221.691 3 ↓

Analogs

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Popular Name: 3-ethyl-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole 3-ethyl-5-[(2-fluorophenyl)methy…

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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 6.49 -9.14 1 3 0 42 205.236 3 ↓

Analogs

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Popular Name: 5-[(2-chloro-6-fluoro-phenyl)methyl]-3-ethyl-1H-1,2,4-triazole 5-[(2-chloro-6-fluoro-phenyl)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) 2.86 6.9 -6.93 1 3 0 42 239.681 3 ↓

Analogs

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Popular Name: 3-ethyl-5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazole 3-ethyl-5-[(2-methoxyphenyl)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) 2.13 5.81 -8.55 1 4 0 51 217.272 4 ↓

Analogs

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Popular Name: 3-ethyl-5-(p-tolylmethyl)-1H-1,2,4-triazole 3-ethyl-5-(p-tolylmethyl)-1H-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) 2.57 7.12 -7.43 1 3 0 42 201.273 3 ↓

Analogs

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Popular Name: 5-[(3-chlorophenyl)methyl]-3-ethyl-1H-1,2,4-triazole 5-[(3-chlorophenyl)methyl]-3-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) 2.77 6.96 -8.2 1 3 0 42 221.691 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3-chlorophenyl)methyl]-3-propyl-1H-1,2,4-triazole 5-[(3-chlorophenyl)methyl]-3-pro…

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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 7.73 -7.99 1 3 0 42 235.718 4 ↓

Analogs

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Popular Name: 2-[(5-ethyl-2-methyl-1,2,4-triazol-3-yl)methyl]aniline 2-[(5-ethyl-2-methyl-1,2,4-triaz…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.62 5.62 -8.54 2 4 0 57 216.288 3 ↓

Analogs

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Popular Name: (1R)-1-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-1-phenyl-ethanamine (1R)-1-(5-ethyl-2-methyl-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) 1.63 4.97 -8.31 2 4 0 57 230.315 3 ↓
Mid Mid (pH 6-8) 1.63 5.2 -48.25 3 4 1 58 231.323 3 ↓

Analogs

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Popular Name: (1S)-1-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-1-phenyl-ethanamine (1S)-1-(5-ethyl-2-methyl-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) 1.63 4.71 -6.68 2 4 0 57 230.315 3 ↓
Mid Mid (pH 6-8) 1.63 4.94 -48.59 3 4 1 58 231.323 3 ↓

Analogs

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Popular Name: (R)-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-phenyl-methanamine (R)-(5-ethyl-2-methyl-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) 1.19 4.52 -8.57 2 4 0 57 216.288 3 ↓
Mid Mid (pH 6-8) 1.19 4.84 -47.61 3 4 1 58 217.296 3 ↓

Analogs

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Popular Name: (S)-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-phenyl-methanamine (S)-(5-ethyl-2-methyl-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) 1.19 4.51 -8.03 2 4 0 57 216.288 3 ↓
Mid Mid (pH 6-8) 1.19 4.83 -48.13 3 4 1 58 217.296 3 ↓

Analogs

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Popular Name: 4-[(5-ethyl-2-methyl-1,2,4-triazol-3-yl)methyl]aniline 4-[(5-ethyl-2-methyl-1,2,4-triaz…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.26 5.5 -9.73 2 4 0 57 216.288 3 ↓

Analogs

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Popular Name: 2-[(2-methyl-5-propyl-1,2,4-triazol-3-yl)methyl]aniline 2-[(2-methyl-5-propyl-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) 2.12 6.39 -8.32 2 4 0 57 230.315 4 ↓

Analogs

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Popular Name: (1R)-1-(2-methyl-5-propyl-1,2,4-triazol-3-yl)-1-phenyl-ethanamine (1R)-1-(2-methyl-5-propyl-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) 2.14 5.79 -6.38 2 4 0 57 244.342 4 ↓
Mid Mid (pH 6-8) 2.14 5.97 -48.1 3 4 1 58 245.35 4 ↓

Analogs

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Popular Name: (1S)-1-(2-methyl-5-propyl-1,2,4-triazol-3-yl)-1-phenyl-ethanamine (1S)-1-(2-methyl-5-propyl-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) 2.14 6.43 -7.04 2 4 0 57 244.342 4 ↓
Mid Mid (pH 6-8) 2.14 5.71 -48.5 3 4 1 58 245.35 4 ↓

Analogs

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Popular Name: (R)-(2-methyl-5-propyl-1,2,4-triazol-3-yl)-phenyl-methanamine (R)-(2-methyl-5-propyl-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) 1.69 5.29 -8.35 2 4 0 57 230.315 4 ↓
Mid Mid (pH 6-8) 1.69 5.61 -47.63 3 4 1 58 231.323 4 ↓

Analogs

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Popular Name: (S)-(2-methyl-5-propyl-1,2,4-triazol-3-yl)-phenyl-methanamine (S)-(2-methyl-5-propyl-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) 1.69 5.28 -7.88 2 4 0 57 230.315 4 ↓
Mid Mid (pH 6-8) 1.69 5.6 -48.1 3 4 1 58 231.323 4 ↓

Analogs

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Popular Name: 4-[(2-methyl-5-propyl-1,2,4-triazol-3-yl)methyl]aniline 4-[(2-methyl-5-propyl-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) 1.76 6.27 -9.49 2 4 0 57 230.315 4 ↓

Analogs

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Popular Name: (R)-(5-isopropyl-2-methyl-1,2,4-triazol-3-yl)-phenyl-methanamine (R)-(5-isopropyl-2-methyl-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) 1.67 4.97 -7.9 2 4 0 57 230.315 3 ↓
Mid Mid (pH 6-8) 1.67 5.29 -47.45 3 4 1 58 231.323 3 ↓

Analogs

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Popular Name: (S)-(5-isopropyl-2-methyl-1,2,4-triazol-3-yl)-phenyl-methanamine (S)-(5-isopropyl-2-methyl-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) 1.67 4.96 -8.47 2 4 0 57 230.315 3 ↓
Mid Mid (pH 6-8) 1.67 5.28 -47.86 3 4 1 58 231.323 3 ↓

Analogs

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Popular Name: 4-[(5-isopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]aniline 4-[(5-isopropyl-2-methyl-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) 1.75 5.95 -9.61 2 4 0 57 230.315 3 ↓

Analogs

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Popular Name: 2-[(5-isopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]aniline 2-[(5-isopropyl-2-methyl-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) 2.10 6.07 -8.38 2 4 0 57 230.315 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(5-isopropyl-2-methyl-1,2,4-triazol-3-yl)-1-phenyl-ethanamine (1R)-1-(5-isopropyl-2-methyl-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) 2.12 5.42 -8.26 2 4 0 57 244.342 3 ↓
Mid Mid (pH 6-8) 2.12 5.65 -47.96 3 4 1 58 245.35 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(5-isopropyl-2-methyl-1,2,4-triazol-3-yl)-1-phenyl-ethanamine (1S)-1-(5-isopropyl-2-methyl-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) 2.12 5.16 -6.63 2 4 0 57 244.342 3 ↓
Mid Mid (pH 6-8) 2.12 5.39 -48.44 3 4 1 58 245.35 3 ↓

Analogs

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Popular Name: 2-[(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)methyl]aniline 2-[(5-tert-butyl-2-methyl-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) 2.77 6.63 -8.21 2 4 0 57 244.342 3 ↓

Analogs

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Popular Name: (1R)-1-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-1-phenyl-ethanamine (1R)-1-(5-tert-butyl-2-methyl-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) 2.79 6.01 -8.05 2 4 0 57 258.369 3 ↓
Mid Mid (pH 6-8) 2.79 6.21 -47.81 3 4 1 58 259.377 3 ↓

Analogs

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Popular Name: (1S)-1-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-1-phenyl-ethanamine (1S)-1-(5-tert-butyl-2-methyl-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) 2.79 5.71 -6.49 2 4 0 57 258.369 3 ↓
Mid Mid (pH 6-8) 2.79 5.95 -48.26 3 4 1 58 259.377 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-phenyl-methanamine (R)-(5-tert-butyl-2-methyl-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) 2.34 5.52 -7.71 2 4 0 57 244.342 3 ↓
Mid Mid (pH 6-8) 2.34 5.84 -47.54 3 4 1 58 245.35 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-phenyl-methanamine (S)-(5-tert-butyl-2-methyl-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) 2.34 5.52 -8.3 2 4 0 57 244.342 3 ↓
Mid Mid (pH 6-8) 2.34 5.83 -47.96 3 4 1 58 245.35 3 ↓

Analogs

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Popular Name: 4-[(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)methyl]aniline 4-[(5-tert-butyl-2-methyl-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) 2.41 6.51 -9.46 2 4 0 57 244.342 3 ↓

Analogs

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Popular Name: 2-[(5-isobutyl-2-methyl-1,2,4-triazol-3-yl)methyl]aniline 2-[(5-isobutyl-2-methyl-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) 2.37 6.85 -8.05 2 4 0 57 244.342 4 ↓

Analogs

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Popular Name: (1R)-1-(5-isobutyl-2-methyl-1,2,4-triazol-3-yl)-1-phenyl-ethanamine (1R)-1-(5-isobutyl-2-methyl-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) 2.38 6.31 -6.01 2 4 0 57 258.369 4 ↓
Mid Mid (pH 6-8) 2.38 6.43 -47.71 3 4 1 58 259.377 4 ↓

Analogs

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Popular Name: (1S)-1-(5-isobutyl-2-methyl-1,2,4-triazol-3-yl)-1-phenyl-ethanamine (1S)-1-(5-isobutyl-2-methyl-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) 2.38 6.89 -6.64 2 4 0 57 258.369 4 ↓
Mid Mid (pH 6-8) 2.38 6.17 -48.12 3 4 1 58 259.377 4 ↓

Analogs

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Popular Name: (R)-(5-isobutyl-2-methyl-1,2,4-triazol-3-yl)-phenyl-methanamine (R)-(5-isobutyl-2-methyl-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) 1.93 5.8 -8 2 4 0 57 244.342 4 ↓
Mid Mid (pH 6-8) 1.93 6.06 -47.25 3 4 1 58 245.35 4 ↓

Analogs

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Popular Name: (S)-(5-isobutyl-2-methyl-1,2,4-triazol-3-yl)-phenyl-methanamine (S)-(5-isobutyl-2-methyl-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) 1.93 5.8 -7.46 2 4 0 57 244.342 4 ↓
Mid Mid (pH 6-8) 1.93 6.06 -47.73 3 4 1 58 245.35 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5-isobutyl-2-methyl-1,2,4-triazol-3-yl)methyl]aniline 4-[(5-isobutyl-2-methyl-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) 2.01 6.73 -9.24 2 4 0 57 244.342 4 ↓

Analogs

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Popular Name: [5-[(2-chloro-4-fluoro-phenyl)methyl]-4H-1,2,4-triazol-3-yl]methanamine [5-[(2-chloro-4-fluoro-phenyl)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) 1.52 3.54 -42.78 4 4 1 69 241.677 3 ↓
Hi High (pH 8-9.5) 1.52 3.55 -36.94 3 4 0 68 240.669 3 ↓
Hi High (pH 8-9.5) 1.52 3.29 -6.73 3 4 0 68 240.669 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[5-[(2-chloro-4-fluoro-phenyl)methyl]-4H-1,2,4-triazol-3-yl]ethanamine (1S)-1-[5-[(2-chloro-4-fluoro-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) 0.20 4.12 -42.18 4 4 1 69 255.704 3 ↓
Hi High (pH 8-9.5) 0.20 3.99 -36.64 3 4 0 68 254.696 3 ↓
Hi High (pH 8-9.5) 0.20 3.8 -9.39 3 4 0 68 254.696 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[5-[(2-chloro-4-fluoro-phenyl)methyl]-4H-1,2,4-triazol-3-yl]ethanamine (1R)-1-[5-[(2-chloro-4-fluoro-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) 0.20 4.12 -43.23 4 4 1 69 255.704 3 ↓
Hi High (pH 8-9.5) 0.20 3.8 -8.08 3 4 0 68 254.696 3 ↓
Hi High (pH 8-9.5) 0.20 4 -36.35 3 4 0 68 254.696 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-[(2-chloro-4-fluoro-phenyl)methyl]-4H-1,2,4-triazol-3-yl]ethanamine 2-[5-[(2-chloro-4-fluoro-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) 1.32 4.25 -46.02 4 4 1 69 255.704 4 ↓

Parameters Provided:

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Structural Results Found: (before additional filtering)

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