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Analogs

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Popular Name: 5-[(1S,2R)-2-methylcyclopropyl]-4H-1,2,4-triazol-3-amine 5-[(1S,2R)-2-methylcyclopropyl]-…

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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) 0.26 4.02 -7.27 3 4 0 68 138.174 1 ↓

Analogs

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Popular Name: 5-[(1S,2S)-2-methylcyclopropyl]-4H-1,2,4-triazol-3-amine 5-[(1S,2S)-2-methylcyclopropyl]-…

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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) 0.26 4.16 -7.32 3 4 0 68 138.174 1 ↓

Analogs

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Popular Name: 5-[(1R,2R)-2-methylcyclopropyl]-4H-1,2,4-triazol-3-amine 5-[(1R,2R)-2-methylcyclopropyl]-…

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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) 0.26 4.16 -7.31 3 4 0 68 138.174 1 ↓

Analogs

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Popular Name: 5-[(1R,2S)-2-methylcyclopropyl]-4H-1,2,4-triazol-3-amine 5-[(1R,2S)-2-methylcyclopropyl]-…

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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) 0.26 4.01 -7.31 3 4 0 68 138.174 1 ↓

Analogs

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Popular Name: 2-[[5-[(1S,2R)-2-methylcyclopropyl]-4H-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-[(1S,2R)-2-methylcycloprop…

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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 5.46 -41.28 1 5 -1 82 212.254 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1S,2S)-2-methylcyclopropyl]-4H-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-[(1S,2S)-2-methylcycloprop…

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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 5.59 -41.01 1 5 -1 82 212.254 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1R,2R)-2-methylcyclopropyl]-4H-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-[(1R,2R)-2-methylcycloprop…

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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 5.59 -41.05 1 5 -1 82 212.254 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1R,2S)-2-methylcyclopropyl]-4H-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-[(1R,2S)-2-methylcycloprop…

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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 5.44 -41.26 1 5 -1 82 212.254 4 ↓

Analogs

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Popular Name: 3-cyclopropyl-5-(2-propoxyethyl)-1H-1,2,4-triazole 3-cyclopropyl-5-(2-propoxyethyl)…

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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) 0.99 5.18 -6.45 1 4 0 51 195.266 6 ↓

Analogs

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Popular Name: 2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-N-ethyl-ethanamine 2-(5-cyclopropyl-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) 0.01 5.66 -48.53 2 4 1 47 195.29 5 ↓

Analogs

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Popular Name: 4-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-2-methyl-butan-2-amine 4-(5-cyclopropyl-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) 0.69 4.68 -49.41 3 4 1 58 209.317 4 ↓

Analogs

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Popular Name: (1S)-1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-N-methyl-ethanamine (1S)-1-(5-cyclopropyl-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) 0.14 4.38 -42.04 2 4 1 47 181.263 3 ↓
Hi High (pH 8-9.5) 0.14 3.01 -7.87 1 4 0 43 180.255 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-N-methyl-ethanamine (1R)-1-(5-cyclopropyl-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) 0.14 4.4 -41.88 2 4 1 47 181.263 3 ↓
Hi High (pH 8-9.5) 0.14 3.14 -8.41 1 4 0 43 180.255 3 ↓

Analogs

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Popular Name: (2S)-2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)propan-1-amine (2S)-2-(5-cyclopropyl-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) -0.67 3.37 -53.1 3 4 1 58 181.263 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)propan-1-amine (2R)-2-(5-cyclopropyl-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) -0.67 3.37 -53.42 3 4 1 58 181.263 3 ↓

Analogs

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Popular Name: (1R)-1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3-methoxy-propan-1-amine (1R)-1-(5-cyclopropyl-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) -2.24 2.57 -49.87 3 5 1 68 211.289 5 ↓
Mid Mid (pH 6-8) -2.24 2.27 -8.55 2 5 0 66 210.281 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3-methoxy-propan-1-amine (1S)-1-(5-cyclopropyl-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) -2.24 2.58 -49.31 3 5 1 68 211.289 5 ↓
Mid Mid (pH 6-8) -2.24 2.25 -9.82 2 5 0 66 210.281 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)pentan-2-amine (2S)-2-(5-cyclopropyl-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) 1.27 4.73 -48.03 3 4 1 58 209.317 4 ↓
Hi High (pH 8-9.5) 1.27 4.53 -6.95 2 4 0 57 208.309 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)pentan-2-amine (2R)-2-(5-cyclopropyl-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) 1.27 4.74 -48.28 3 4 1 58 209.317 4 ↓
Hi High (pH 8-9.5) 1.27 4.5 -7.15 2 4 0 57 208.309 4 ↓

Analogs

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Popular Name: (1S)-1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)butan-1-amine (1S)-1-(5-cyclopropyl-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) -1.06 4.27 -47.15 3 4 1 58 195.29 4 ↓
Hi High (pH 8-9.5) -1.06 3.95 -8.07 2 4 0 57 194.282 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)butan-1-amine (1R)-1-(5-cyclopropyl-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) -1.06 4.29 -46.88 3 4 1 58 195.29 4 ↓
Hi High (pH 8-9.5) -1.06 3.98 -6.88 2 4 0 57 194.282 4 ↓

Analogs

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Popular Name: N-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine N-[(5-cyclopropyl-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) 0.25 5.46 -42.94 2 4 1 47 195.29 4 ↓
Hi High (pH 8-9.5) 0.25 4.25 -6.85 1 4 0 43 194.282 4 ↓

Analogs

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Popular Name: N-[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine N-[2-(5-cyclopropyl-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) 0.66 6.18 -47.63 2 4 1 47 209.317 5 ↓

Analogs

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Popular Name: 3-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-N-isopropyl-propan-1-amine 3-(5-cyclopropyl-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) 0.93 6.97 -46.43 2 4 1 47 223.344 6 ↓

Analogs

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Popular Name: N-[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)ethyl]-2-methyl-propan-2-amine N-[2-(5-cyclopropyl-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) 1.17 6.62 -46.17 2 4 1 47 223.344 5 ↓

Analogs

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Popular Name: (2R)-N-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine (2R)-N-[(5-cyclopropyl-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) 0.78 6.26 -42.97 2 4 1 47 209.317 5 ↓
Hi High (pH 8-9.5) 0.78 5.22 -6.77 1 4 0 43 208.309 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine (2S)-N-[(5-cyclopropyl-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) 0.78 6.27 -42.74 2 4 1 47 209.317 5 ↓
Hi High (pH 8-9.5) 0.78 5.06 -6.68 1 4 0 43 208.309 5 ↓

Analogs

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Popular Name: (3R)-3-amino-3-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)propan-1-ol (3R)-3-amino-3-(5-cyclopropyl-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) -2.85 0.15 -50.71 4 5 1 79 197.262 4 ↓
Mid Mid (pH 6-8) -2.85 -0.18 -11 3 5 0 77 196.254 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-amino-3-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)propan-1-ol (3S)-3-amino-3-(5-cyclopropyl-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) -2.85 0.18 -50.17 4 5 1 79 197.262 4 ↓
Mid Mid (pH 6-8) -2.85 -0.13 -9.45 3 5 0 77 196.254 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)propan-2-amine 2-(5-cyclopropyl-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) 0.21 3.24 -48.75 3 4 1 58 181.263 2 ↓
Mid Mid (pH 6-8) 0.21 3.08 -7.19 2 4 0 57 180.255 2 ↓

Analogs

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Popular Name: 6-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)hexan-1-amine 6-(5-cyclopropyl-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) 0.55 6.03 -49.6 3 4 1 58 223.344 7 ↓
Lo Low (pH 4.5-6) 0.55 6.47 -83.35 4 4 2 60 224.352 7 ↓

Analogs

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Popular Name: (1R)-1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3-methylsulfonyl-propan-1-amine (1R)-1-(5-cyclopropyl-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) -2.82 1.06 -68.6 3 6 1 93 259.355 5 ↓
Mid Mid (pH 6-8) -2.82 0.76 -19.38 2 6 0 91 258.347 5 ↓

Analogs

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Popular Name: (1S)-1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3-methylsulfonyl-propan-1-amine (1S)-1-(5-cyclopropyl-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) -2.82 1.08 -68.01 3 6 1 93 259.355 5 ↓
Mid Mid (pH 6-8) -2.82 0.75 -21.72 2 6 0 91 258.347 5 ↓

Analogs

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Popular Name: (1R)-1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3-methylsulfanyl-propan-1-amine (1R)-1-(5-cyclopropyl-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) -1.70 4.73 -51.77 3 4 1 58 227.357 5 ↓
Mid Mid (pH 6-8) -1.70 4.43 -8.5 2 4 0 57 226.349 5 ↓

Analogs

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Popular Name: (1S)-1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3-methylsulfanyl-propan-1-amine (1S)-1-(5-cyclopropyl-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) -1.70 4.75 -51.21 3 4 1 58 227.357 5 ↓
Mid Mid (pH 6-8) -1.70 4.41 -9.86 2 4 0 57 226.349 5 ↓

Analogs

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Popular Name: (1R,2S)-1-amino-1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)propan-2-ol (1R,2S)-1-amino-1-(5-cyclopropyl…

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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) -2.76 0.14 -51.38 4 5 1 79 197.262 3 ↓
Mid Mid (pH 6-8) -2.76 -0.14 -9.74 3 5 0 77 196.254 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-amino-1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)propan-2-ol (1R,2R)-1-amino-1-(5-cyclopropyl…

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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) -2.76 0.6 -51.25 4 5 1 79 197.262 3 ↓
Mid Mid (pH 6-8) -2.76 0.31 -8.62 3 5 0 77 196.254 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-amino-1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)propan-2-ol (1S,2S)-1-amino-1-(5-cyclopropyl…

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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) -2.76 0.58 -51.14 4 5 1 79 197.262 3 ↓
Mid Mid (pH 6-8) -2.76 0.24 -10.5 3 5 0 77 196.254 3 ↓

Analogs

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Popular Name: (1S,2R)-1-amino-1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)propan-2-ol (1S,2R)-1-amino-1-(5-cyclopropyl…

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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) -2.76 0.17 -51.15 4 5 1 79 197.262 3 ↓
Mid Mid (pH 6-8) -2.76 -0.16 -11.37 3 5 0 77 196.254 3 ↓

Analogs

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Popular Name: (1S)-1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-2-methyl-propan-1-amine (1S)-1-(5-cyclopropyl-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) -1.37 4.38 -45.89 3 4 1 58 195.29 3 ↓
Hi High (pH 8-9.5) -1.37 4.04 -7.74 2 4 0 57 194.282 3 ↓

Analogs

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Popular Name: (1R)-1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-2-methyl-propan-1-amine (1R)-1-(5-cyclopropyl-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) -1.37 3.73 -45.91 3 4 1 58 195.29 3 ↓
Hi High (pH 8-9.5) -1.37 3.43 -6.8 2 4 0 57 194.282 3 ↓

Analogs

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Popular Name: 3-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)propan-1-amine 3-(5-cyclopropyl-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) -0.73 3.68 -52.79 3 4 1 58 181.263 4 ↓

Analogs

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Popular Name: 1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-N-methyl-methanamine 1-(5-cyclopropyl-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) -0.42 4.07 -46.39 2 4 1 47 167.236 3 ↓
Hi High (pH 8-9.5) -0.42 2.64 -7.36 1 4 0 43 166.228 3 ↓

Analogs

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Popular Name: (1S,2R)-1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-2-methyl-butan-1-amine (1S,2R)-1-(5-cyclopropyl-2-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) -0.87 4.99 -47.05 3 4 1 58 209.317 4 ↓
Hi High (pH 8-9.5) -0.87 4.66 -7.57 2 4 0 57 208.309 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-2-methyl-butan-1-amine (1S,2S)-1-(5-cyclopropyl-2-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) -0.87 4.4 -47.2 3 4 1 58 209.317 4 ↓
Hi High (pH 8-9.5) -0.87 4.1 -8.09 2 4 0 57 208.309 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-2-methyl-butan-1-amine (1R,2R)-1-(5-cyclopropyl-2-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) -0.87 4.37 -46.89 3 4 1 58 209.317 4 ↓
Hi High (pH 8-9.5) -0.87 4.09 -6.74 2 4 0 57 208.309 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-2-methyl-butan-1-amine (1R,2S)-1-(5-cyclopropyl-2-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) -0.87 5.03 -46.76 3 4 1 58 209.317 4 ↓
Hi High (pH 8-9.5) -0.87 4.7 -6.37 2 4 0 57 208.309 4 ↓

Analogs

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Popular Name: (2S)-2-amino-2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)ethanol (2S)-2-amino-2-(5-cyclopropyl-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) -3.12 -0.58 -43.06 4 5 1 79 183.235 3 ↓
Mid Mid (pH 6-8) -3.12 -0.98 -8.15 3 5 0 77 182.227 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)ethanol (2R)-2-amino-2-(5-cyclopropyl-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) -3.12 -0.56 -42.74 4 5 1 79 183.235 3 ↓
Mid Mid (pH 6-8) -3.12 -0.9 -8.29 3 5 0 77 182.227 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)pentan-1-amine 5-(5-cyclopropyl-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) 0.05 5.25 -50.25 3 4 1 58 209.317 6 ↓

Parameters Provided:

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Structural Results Found: (before additional filtering)

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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 = 21425 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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