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Analogs

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Popular Name: 1-(5-bromo-2-prop-2-ynoxy-phenyl)-N-(4H-1,2,4-triazol-3-ylmethyl)methanamine 1-(5-bromo-2-prop-2-ynoxy-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) 1.41 6.79 -39.17 3 5 1 67 322.186 6 ↓
Mid Mid (pH 6-8) 1.41 5.39 -8.65 2 5 0 63 321.178 6 ↓
Lo Low (pH 4.5-6) 1.41 6.64 -34.99 2 5 0 66 321.178 6 ↓

Analogs

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Popular Name: 1-(4-ethoxyphenyl)-N-(4H-1,2,4-triazol-3-ylmethyl)methanamine 1-(4-ethoxyphenyl)-N-(4H-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) 0.89 5.56 -43.46 3 5 1 67 233.295 6 ↓
Hi High (pH 8-9.5) 0.89 5.38 -37.38 2 5 0 66 232.287 6 ↓

Analogs

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Popular Name: 1-(3-fluorophenyl)-N-(4H-1,2,4-triazol-3-ylmethyl)methanamine 1-(3-fluorophenyl)-N-(4H-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) 0.59 4.03 -7.97 2 4 0 54 206.224 4 ↓
Hi High (pH 8-9.5) 0.59 4.05 -9.41 2 4 0 54 206.224 4 ↓
Mid Mid (pH 6-8) 0.59 5.38 -53.3 3 4 1 58 207.232 4 ↓

Analogs

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Popular Name: (1S)-1-phenyl-N-(4H-1,2,4-triazol-3-ylmethyl)butan-1-amine (1S)-1-phenyl-N-(4H-1,2,4-triazo…

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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 7.46 -36.59 3 4 1 58 231.323 6 ↓
Hi High (pH 8-9.5) 1.17 7.28 -30.86 2 4 0 56 230.315 6 ↓

Analogs

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Popular Name: (1R)-1-phenyl-N-(4H-1,2,4-triazol-3-ylmethyl)butan-1-amine (1R)-1-phenyl-N-(4H-1,2,4-triazo…

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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 7.46 -36.58 3 4 1 58 231.323 6 ↓
Hi High (pH 8-9.5) 1.17 7.28 -30.6 2 4 0 56 230.315 6 ↓

Analogs

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Popular Name: (1S)-1-(2-chlorophenyl)-N-(4H-1,2,4-triazol-3-ylmethyl)ethanamine (1S)-1-(2-chlorophenyl)-N-(4H-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) 1.64 5.25 -5.94 2 4 0 54 236.706 4 ↓
Hi High (pH 8-9.5) 1.64 5.27 -7.89 2 4 0 54 236.706 4 ↓
Mid Mid (pH 6-8) 1.64 6.41 -44.94 3 4 1 58 237.714 4 ↓

Analogs

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Popular Name: (1R)-1-(2-chlorophenyl)-N-(4H-1,2,4-triazol-3-ylmethyl)ethanamine (1R)-1-(2-chlorophenyl)-N-(4H-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) 1.64 5.4 -5.83 2 4 0 54 236.706 4 ↓
Hi High (pH 8-9.5) 1.64 5.42 -8.02 2 4 0 54 236.706 4 ↓
Mid Mid (pH 6-8) 1.64 6.41 -44.21 3 4 1 58 237.714 4 ↓

Analogs

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Popular Name: 1-(2,3-dichlorophenyl)-N-(4H-1,2,4-triazol-3-ylmethyl)methanamine 1-(2,3-dichlorophenyl)-N-(4H-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) 1.71 4.87 -8 2 4 0 54 257.124 4 ↓
Mid Mid (pH 6-8) 1.71 4.89 -9.92 2 4 0 54 257.124 4 ↓
Mid Mid (pH 6-8) 1.71 6.25 -47.97 3 4 1 58 258.132 4 ↓

Analogs

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Popular Name: (1R)-1-(4-ethylphenyl)-N-(4H-1,2,4-triazol-3-ylmethyl)ethanamine (1R)-1-(4-ethylphenyl)-N-(4H-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) 1.93 7.41 -37.76 3 4 1 58 231.323 5 ↓
Hi High (pH 8-9.5) 1.93 7.23 -31.87 2 4 0 56 230.315 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(4-ethylphenyl)-N-(4H-1,2,4-triazol-3-ylmethyl)ethanamine (1S)-1-(4-ethylphenyl)-N-(4H-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) 1.93 7.41 -37.77 3 4 1 58 231.323 5 ↓
Hi High (pH 8-9.5) 1.93 7.22 -31.96 2 4 0 56 230.315 5 ↓

Analogs

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Popular Name: (1R)-1-(4-isopropylphenyl)-N-(4H-1,2,4-triazol-3-ylmethyl)ethanamine (1R)-1-(4-isopropylphenyl)-N-(4H…

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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) 2.53 7.88 -37.66 3 4 1 58 245.35 5 ↓
Hi High (pH 8-9.5) 2.53 7.71 -31.74 2 4 0 56 244.342 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(4-isopropylphenyl)-N-(4H-1,2,4-triazol-3-ylmethyl)ethanamine (1S)-1-(4-isopropylphenyl)-N-(4H…

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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) 2.53 7.91 -37.77 3 4 1 58 245.35 5 ↓
Hi High (pH 8-9.5) 2.53 7.73 -31.81 2 4 0 56 244.342 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,4-dimethylphenyl)-N-(4H-1,2,4-triazol-3-ylmethyl)methanamine 1-(2,4-dimethylphenyl)-N-(4H-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) 1.28 6.63 -39.66 3 4 1 58 217.296 4 ↓
Hi High (pH 8-9.5) 1.28 6.46 -33.59 2 4 0 56 216.288 4 ↓
Hi High (pH 8-9.5) 1.28 5.26 -8.55 2 4 0 54 216.288 4 ↓

Analogs

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Popular Name: 1-(4-tert-butylphenyl)-N-(4H-1,2,4-triazol-3-ylmethyl)methanamine 1-(4-tert-butylphenyl)-N-(4H-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) 2.16 7.66 -40.23 3 4 1 58 245.35 5 ↓
Hi High (pH 8-9.5) 2.16 7.48 -34.52 2 4 0 56 244.342 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-bromo-2-fluoro-phenyl)-N-(4H-1,2,4-triazol-3-ylmethyl)methanamine 1-(5-bromo-2-fluoro-phenyl)-N-(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) 1.36 4.59 -7.02 2 4 0 54 285.12 4 ↓
Mid Mid (pH 6-8) 1.36 4.61 -8.34 2 4 0 54 285.12 4 ↓
Mid Mid (pH 6-8) 1.36 5.96 -49.23 3 4 1 58 286.128 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4H-1,2,4-triazol-3-ylmethylamino)methyl]phenol 4-[(4H-1,2,4-triazol-3-ylmethyla…

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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) -0.02 2.48 -44.1 4 5 1 78 205.241 4 ↓
Mid Mid (pH 6-8) -0.02 2.31 -38.36 3 5 0 77 204.233 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-chlorophenyl)-N-(4H-1,2,4-triazol-3-ylmethyl)methanamine 1-(2-chlorophenyl)-N-(4H-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) 1.08 4.4 -7.2 2 4 0 54 222.679 4 ↓
Hi High (pH 8-9.5) 1.08 4.42 -8.78 2 4 0 54 222.679 4 ↓
Mid Mid (pH 6-8) 1.08 5.76 -45.91 3 4 1 58 223.687 4 ↓

Analogs

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Popular Name: N,N-dimethyl-4-[(4H-1,2,4-triazol-3-ylmethylamino)methyl]aniline N,N-dimethyl-4-[(4H-1,2,4-triazo…

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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) 0.56 5.76 -40.15 3 5 1 61 232.311 5 ↓
Hi High (pH 8-9.5) 0.56 5.57 -35.08 2 5 0 60 231.303 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-bromophenyl)-N-(4H-1,2,4-triazol-3-ylmethyl)methanamine 1-(4-bromophenyl)-N-(4H-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) 1.26 4.58 -7.23 2 4 0 54 267.13 4 ↓
Hi High (pH 8-9.5) 1.26 5.78 -38.17 2 4 0 56 267.13 4 ↓
Mid Mid (pH 6-8) 1.26 4.61 -8.3 2 4 0 54 267.13 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-chlorophenyl)-N-(4H-1,2,4-triazol-3-ylmethyl)methanamine 1-(4-chlorophenyl)-N-(4H-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) 1.13 4.48 -7.26 2 4 0 54 222.679 4 ↓
Hi High (pH 8-9.5) 1.13 5.68 -38.1 2 4 0 56 222.679 4 ↓
Hi High (pH 8-9.5) 1.13 4.5 -8.33 2 4 0 54 222.679 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4H-1,2,4-triazol-3-ylmethyl)-1-(3,4,5-trimethoxyphenyl)methanamine N-(4H-1,2,4-triazol-3-ylmethyl)-…

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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) 0.09 4.45 -51.91 3 7 1 86 279.32 7 ↓
Hi High (pH 8-9.5) 0.09 4.28 -43.93 2 7 0 84 278.312 7 ↓
Hi High (pH 8-9.5) 0.09 3.1 -13.73 2 7 0 81 278.312 7 ↓

Analogs

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Popular Name: 2-methoxy-4-[(4H-1,2,4-triazol-3-ylmethylamino)methyl]phenol 2-methoxy-4-[(4H-1,2,4-triazol-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) -0.21 2.46 -47.56 4 6 1 88 235.267 5 ↓
Mid Mid (pH 6-8) -0.21 2.29 -40.85 3 6 0 86 234.259 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-fluorophenyl)-N-(4H-1,2,4-triazol-3-ylmethyl)methanamine 1-(4-fluorophenyl)-N-(4H-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) 0.62 4.03 -8 2 4 0 54 206.224 4 ↓
Hi High (pH 8-9.5) 0.62 5.23 -39.1 2 4 0 56 206.224 4 ↓
Hi High (pH 8-9.5) 0.62 4.05 -8.91 2 4 0 54 206.224 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-bromophenyl)-N-(4H-1,2,4-triazol-3-ylmethyl)methanamine 1-(3-bromophenyl)-N-(4H-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) 1.24 4.57 -7.18 2 4 0 54 267.13 4 ↓
Hi High (pH 8-9.5) 1.24 4.6 -8.64 2 4 0 54 267.13 4 ↓
Mid Mid (pH 6-8) 1.24 5.93 -52.27 3 4 1 58 268.138 4 ↓

Analogs

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Popular Name: 1-(3,4-dimethoxyphenyl)-N-(4H-1,2,4-triazol-3-ylmethyl)methanamine 1-(3,4-dimethoxyphenyl)-N-(4H-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) 0.10 4.53 -47.59 3 6 1 77 249.294 6 ↓
Hi High (pH 8-9.5) 0.10 4.36 -40.74 2 6 0 75 248.286 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-methoxyphenyl)-N-(4H-1,2,4-triazol-3-ylmethyl)methanamine 1-(4-methoxyphenyl)-N-(4H-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) 0.51 4.64 -43.52 3 5 1 67 219.268 5 ↓
Hi High (pH 8-9.5) 0.51 4.46 -37.53 2 5 0 66 218.26 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,4-dimethoxyphenyl)-N-(4H-1,2,4-triazol-3-ylmethyl)methanamine 1-(2,4-dimethoxyphenyl)-N-(4H-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) 0.50 4 -39.53 3 6 1 77 249.294 6 ↓
Hi High (pH 8-9.5) 0.50 3.82 -34.99 2 6 0 75 248.286 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,4-difluorophenyl)-N-(4H-1,2,4-triazol-3-ylmethyl)methanamine 1-(2,4-difluorophenyl)-N-(4H-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) 0.71 4.05 -8.15 2 4 0 54 224.214 4 ↓
Mid Mid (pH 6-8) 0.71 4.07 -10.02 2 4 0 54 224.214 4 ↓
Mid Mid (pH 6-8) 0.71 5.44 -51.28 3 4 1 58 225.222 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dichlorophenyl)-N-(4H-1,2,4-triazol-3-ylmethyl)methanamine 1-(3,4-dichlorophenyl)-N-(4H-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) 1.74 4.93 -8.26 2 4 0 54 257.124 4 ↓
Mid Mid (pH 6-8) 1.74 4.95 -9.14 2 4 0 54 257.124 4 ↓
Mid Mid (pH 6-8) 1.74 6.28 -57.31 3 4 1 58 258.132 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4H-1,2,4-triazol-3-ylmethyl)-1-(2,3,4-trimethoxyphenyl)methanamine N-(4H-1,2,4-triazol-3-ylmethyl)-…

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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) 0.28 4.53 -44.75 3 7 1 86 279.32 7 ↓
Hi High (pH 8-9.5) 0.28 4.35 -39.39 2 7 0 84 278.312 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-methoxyphenyl)-N-(4H-1,2,4-triazol-3-ylmethyl)methanamine 1-(2-methoxyphenyl)-N-(4H-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) 0.46 3.31 -7.64 2 5 0 63 218.26 5 ↓
Hi High (pH 8-9.5) 0.46 4.52 -32.55 2 5 0 66 218.26 5 ↓
Hi High (pH 8-9.5) 0.46 3.32 -9.66 2 5 0 63 218.26 5 ↓

Analogs

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Popular Name: 1-(o-tolyl)-N-(4H-1,2,4-triazol-3-ylmethyl)methanamine 1-(o-tolyl)-N-(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) 0.86 4.58 -6.73 2 4 0 54 202.261 4 ↓
Hi High (pH 8-9.5) 0.86 5.78 -33.63 2 4 0 56 202.261 4 ↓
Hi High (pH 8-9.5) 0.86 4.6 -8.47 2 4 0 54 202.261 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(p-tolyl)-N-(4H-1,2,4-triazol-3-ylmethyl)methanamine 1-(p-tolyl)-N-(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) 0.90 6.01 -40.28 3 4 1 58 203.269 4 ↓
Hi High (pH 8-9.5) 0.90 5.84 -34.78 2 4 0 56 202.261 4 ↓

Analogs

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Popular Name: N-(4H-1,2,4-triazol-3-ylmethyl)-1-(2,4,5-trimethoxyphenyl)methanamine N-(4H-1,2,4-triazol-3-ylmethyl)-…

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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) 0.09 3.9 -42.89 3 7 1 86 279.32 7 ↓
Hi High (pH 8-9.5) 0.09 3.73 -37.28 2 7 0 84 278.312 7 ↓

Analogs

43393688
43393688

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Popular Name: 1-(m-tolyl)-N-(4H-1,2,4-triazol-3-ylmethyl)methanamine 1-(m-tolyl)-N-(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) 0.88 6 -40.44 3 4 1 58 203.269 4 ↓
Hi High (pH 8-9.5) 0.88 5.83 -34.74 2 4 0 56 202.261 4 ↓
Hi High (pH 8-9.5) 0.88 4.65 -8.39 2 4 0 54 202.261 4 ↓

Analogs

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Popular Name: 1-(4-ethylphenyl)-N-(4H-1,2,4-triazol-3-ylmethyl)methanamine 1-(4-ethylphenyl)-N-(4H-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) 1.37 6.78 -40.31 3 4 1 58 217.296 5 ↓
Hi High (pH 8-9.5) 1.37 6.6 -34.7 2 4 0 56 216.288 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,6-difluorophenyl)-N-(4H-1,2,4-triazol-3-ylmethyl)methanamine 1-(2,6-difluorophenyl)-N-(4H-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) 0.69 4 -7.35 2 4 0 54 224.214 4 ↓
Mid Mid (pH 6-8) 0.69 4.02 -9.88 2 4 0 54 224.214 4 ↓
Mid Mid (pH 6-8) 0.69 5.36 -42.66 3 4 1 58 225.222 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-difluorophenyl)-N-(4H-1,2,4-triazol-3-ylmethyl)methanamine 1-(3,4-difluorophenyl)-N-(4H-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) 0.71 4.08 -10.08 2 4 0 54 224.214 4 ↓
Hi High (pH 8-9.5) 0.71 4.1 -10.79 2 4 0 54 224.214 4 ↓
Mid Mid (pH 6-8) 0.71 5.44 -60.3 3 4 1 58 225.222 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-5-[(4H-1,2,4-triazol-3-ylmethylamino)methyl]phenol 2-methoxy-5-[(4H-1,2,4-triazol-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) -0.21 2.47 -46.33 4 6 1 88 235.267 5 ↓
Hi High (pH 8-9.5) -0.21 2.3 -40.4 3 6 0 86 234.259 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[(4H-1,2,4-triazol-3-ylmethylamino)methyl]phenyl]acetamide N-[4-[(4H-1,2,4-triazol-3-ylmeth…

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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) -0.33 4.23 -46.81 4 6 1 87 246.294 5 ↓
Hi High (pH 8-9.5) -0.33 4.07 -42.08 3 6 0 86 245.286 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,4-dichlorophenyl)-N-(4H-1,2,4-triazol-3-ylmethyl)methanamine 1-(2,4-dichlorophenyl)-N-(4H-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) 1.74 4.92 -7 2 4 0 54 257.124 4 ↓
Mid Mid (pH 6-8) 1.74 4.94 -8.58 2 4 0 54 257.124 4 ↓
Mid Mid (pH 6-8) 1.74 6.31 -48.61 3 4 1 58 258.132 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4H-1,2,4-triazol-3-ylmethylamino)methyl]benzene-1,2-diol 4-[(4H-1,2,4-triazol-3-ylmethyla…

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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) -0.51 0.41 -47.19 5 6 1 99 221.24 4 ↓
Mid Mid (pH 6-8) -0.51 0.23 -41.46 4 6 0 97 220.232 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(4H-1,2,4-triazol-3-ylmethylamino)methyl]phenoxy]acetamide 2-[4-[(4H-1,2,4-triazol-3-ylmeth…

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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) -0.76 2.75 -53.57 5 7 1 111 262.293 7 ↓
Hi High (pH 8-9.5) -0.76 2.57 -47.14 4 7 0 109 261.285 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4H-1,2,4-triazol-3-ylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine N-(4H-1,2,4-triazol-3-ylmethyl)-…

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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) 4.44 6.83 -46.28 3 4 1 58 289.306 6 ↓
Mid Mid (pH 6-8) 4.44 5.47 -8.73 2 4 0 54 288.298 6 ↓
Lo Low (pH 4.5-6) 4.44 6.68 -39.38 2 4 0 56 288.298 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4H-1,2,4-triazol-3-ylmethyl)-1-[2-(trifluoromethoxy)phenyl]methanamine N-(4H-1,2,4-triazol-3-ylmethyl)-…

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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) 1.38 5.2 -39.97 3 5 1 67 273.238 6 ↓
Mid Mid (pH 6-8) 1.38 3.82 -9.16 2 5 0 63 272.23 6 ↓
Lo Low (pH 4.5-6) 1.38 5.05 -35.73 2 5 0 66 272.23 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4H-1,2,4-triazol-3-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]methanamine N-(4H-1,2,4-triazol-3-ylmethyl)-…

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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) 1.42 5.13 -46.16 3 5 1 67 273.238 6 ↓
Hi High (pH 8-9.5) 1.42 3.77 -8.79 2 5 0 63 272.23 6 ↓
Lo Low (pH 4.5-6) 1.42 4.98 -39.48 2 5 0 66 272.23 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4H-1,2,4-triazol-3-ylmethyl)-1-[4-(trifluoromethyl)phenyl]methanamine N-(4H-1,2,4-triazol-3-ylmethyl)-…

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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) 1.35 6.34 -47.81 3 4 1 58 257.239 5 ↓
Mid Mid (pH 6-8) 1.35 4.98 -8.98 2 4 0 54 256.231 5 ↓
Lo Low (pH 4.5-6) 1.35 6.18 -40.63 2 4 0 56 256.231 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-isopropylphenyl)-N-(4H-1,2,4-triazol-3-ylmethyl)methanamine 1-(4-isopropylphenyl)-N-(4H-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) 1.97 7.27 -40.23 3 4 1 58 231.323 5 ↓
Hi High (pH 8-9.5) 1.97 7.09 -34.63 2 4 0 56 230.315 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4H-1,2,4-triazol-3-ylmethylamino)methyl]benzonitrile 3-[(4H-1,2,4-triazol-3-ylmethyla…

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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) 0.18 4.34 -10.37 2 5 0 77 213.244 4 ↓
Mid Mid (pH 6-8) 0.19 4.36 -11.53 2 5 0 77 213.244 4 ↓
Mid Mid (pH 6-8) 0.18 5.7 -59.38 3 5 1 82 214.252 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4H-1,2,4-triazol-3-ylmethylamino)methyl]phenol 2-[(4H-1,2,4-triazol-3-ylmethyla…

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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) 0.40 2.61 -40.71 4 5 1 78 205.241 4 ↓
Hi High (pH 8-9.5) 0.40 2.43 -34.75 3 5 0 77 204.233 4 ↓

Parameters Provided:

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filter.purchasability = annotated
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