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Analogs

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Popular Name: 4-ethyl-1-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclohexanamine 4-ethyl-1-(5-ethyl-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) 2.04 5.39 -50.74 3 4 1 58 237.371 3 ↓
Hi High (pH 8-9.5) 2.04 5.32 -6.37 2 4 0 57 236.363 3 ↓

Analogs

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Popular Name: 1-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclohexanamine 1-(5-ethyl-2-methyl-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) 1.58 4.34 -46.08 3 4 1 58 209.317 2 ↓
Hi High (pH 8-9.5) 1.58 4.17 -6.65 2 4 0 57 208.309 2 ↓

Analogs

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Popular Name: 1-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4-methyl-cyclohexanamine 1-(5-ethyl-2-methyl-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) 1.35 4.99 -46.52 3 4 1 58 223.344 2 ↓
Hi High (pH 8-9.5) 1.35 4.91 -6.36 2 4 0 57 222.336 2 ↓

Analogs

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Popular Name: (1S,3S)-1-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-methyl-cyclohexanamine (1S,3S)-1-(5-ethyl-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) 1.59 4.95 -46.44 3 4 1 58 223.344 2 ↓
Hi High (pH 8-9.5) 1.59 4.77 -6.51 2 4 0 57 222.336 2 ↓

Analogs

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Popular Name: (1R,3S)-1-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-methyl-cyclohexanamine (1R,3S)-1-(5-ethyl-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) 1.59 4.97 -44.82 3 4 1 58 223.344 2 ↓
Hi High (pH 8-9.5) 1.59 5.11 -7 2 4 0 57 222.336 2 ↓

Analogs

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Popular Name: (1S,3R)-1-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-methyl-cyclohexanamine (1S,3R)-1-(5-ethyl-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) 1.59 4.86 -44.8 3 4 1 58 223.344 2 ↓
Hi High (pH 8-9.5) 1.59 5.09 -6.44 2 4 0 57 222.336 2 ↓

Analogs

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Popular Name: (1R,3R)-1-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-methyl-cyclohexanamine (1R,3R)-1-(5-ethyl-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) 1.59 4.98 -46.63 3 4 1 58 223.344 2 ↓
Hi High (pH 8-9.5) 1.59 4.9 -6.35 2 4 0 57 222.336 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclohexanamine 4-(5-ethyl-2-methyl-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) 0.00 4.2 -52.6 3 4 1 58 209.317 2 ↓

Analogs

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Popular Name: (1S,2R)-2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclohexanecarboxylic (1S,2R)-2-(5-ethyl-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) 1.22 7.59 -53.81 0 5 -1 71 236.295 3 ↓

Analogs

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Popular Name: (1S,2S)-2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclohexanecarboxylic (1S,2S)-2-(5-ethyl-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) 1.22 6.99 -50.31 0 5 -1 71 236.295 3 ↓

Analogs

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Popular Name: (1R,2R)-2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclohexanecarboxylic (1R,2R)-2-(5-ethyl-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) 1.22 7.24 -51.14 0 5 -1 71 236.295 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclohexanecarboxylic (1R,2S)-2-(5-ethyl-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) 1.22 7.46 -55.68 0 5 -1 71 236.295 3 ↓

Analogs

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Popular Name: 4-ethyl-1-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclohexanamine 4-ethyl-1-(2-methyl-5-propyl-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) 2.54 6.14 -50.7 3 4 1 58 251.398 4 ↓
Hi High (pH 8-9.5) 2.54 5.93 -6.32 2 4 0 57 250.39 4 ↓

Analogs

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Popular Name: 1-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclohexanamine 1-(2-methyl-5-propyl-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) 2.08 5.11 -46.02 3 4 1 58 223.344 3 ↓
Hi High (pH 8-9.5) 2.08 4.94 -6.52 2 4 0 57 222.336 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-1-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclohexanamine 4-methyl-1-(2-methyl-5-propyl-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) 1.86 5.52 -46.9 3 4 1 58 237.371 3 ↓
Hi High (pH 8-9.5) 1.86 5.31 -6.37 2 4 0 57 236.363 3 ↓

Analogs

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Popular Name: (1S,3S)-3-methyl-1-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclohexanamine (1S,3S)-3-methyl-1-(2-methyl-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) 2.09 5.72 -46.45 3 4 1 58 237.371 3 ↓
Hi High (pH 8-9.5) 2.09 5.54 -6.39 2 4 0 57 236.363 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-3-methyl-1-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclohexanamine (1R,3S)-3-methyl-1-(2-methyl-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) 2.09 5.74 -44.83 3 4 1 58 237.371 3 ↓
Hi High (pH 8-9.5) 2.09 5.88 -6.83 2 4 0 57 236.363 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-3-methyl-1-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclohexanamine (1S,3R)-3-methyl-1-(2-methyl-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) 2.09 5.63 -44.78 3 4 1 58 237.371 3 ↓
Hi High (pH 8-9.5) 2.09 5.86 -6.25 2 4 0 57 236.363 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-3-methyl-1-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclohexanamine (1R,3R)-3-methyl-1-(2-methyl-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) 2.09 5.75 -46.61 3 4 1 58 237.371 3 ↓
Hi High (pH 8-9.5) 2.09 5.67 -6.14 2 4 0 57 236.363 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclohexanamine 4-(2-methyl-5-propyl-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) 0.50 4.97 -52.41 3 4 1 58 223.344 3 ↓
Lo Low (pH 4.5-6) 0.50 5.54 -93 4 4 2 60 224.352 3 ↓

Analogs

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Popular Name: (1S,2R)-2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclohexanecarboxylic (1S,2R)-2-(2-methyl-5-propyl-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) 1.73 8.36 -53.81 0 5 -1 71 250.322 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclohexanecarboxylic (1S,2S)-2-(2-methyl-5-propyl-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) 1.73 7.76 -50.57 0 5 -1 71 250.322 4 ↓

Analogs

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Popular Name: (1R,2R)-2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclohexanecarboxylic (1R,2R)-2-(2-methyl-5-propyl-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) 1.73 8.01 -51.01 0 5 -1 71 250.322 4 ↓

Analogs

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Popular Name: (1R,2S)-2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclohexanecarboxylic (1R,2S)-2-(2-methyl-5-propyl-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) 1.73 8.23 -55.94 0 5 -1 71 250.322 4 ↓

Analogs

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Popular Name: 4-ethyl-1-(5-isopropyl-2-methyl-1,2,4-triazol-3-yl)cyclohexanamine 4-ethyl-1-(5-isopropyl-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) 2.52 5.82 -50.67 3 4 1 58 251.398 3 ↓
Hi High (pH 8-9.5) 2.52 5.61 -6.48 2 4 0 57 250.39 3 ↓

Analogs

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Popular Name: 1-(5-isopropyl-2-methyl-1,2,4-triazol-3-yl)cyclohexanamine 1-(5-isopropyl-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) 2.06 4.79 -45.91 3 4 1 58 223.344 2 ↓
Hi High (pH 8-9.5) 2.06 4.62 -6.61 2 4 0 57 222.336 2 ↓

Analogs

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Popular Name: 1-(5-isopropyl-2-methyl-1,2,4-triazol-3-yl)-4-methyl-cyclohexanamine 1-(5-isopropyl-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) 1.84 5.44 -46.33 3 4 1 58 237.371 2 ↓
Hi High (pH 8-9.5) 1.84 5.36 -6.3 2 4 0 57 236.363 2 ↓

Analogs

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Popular Name: (1R,3R)-1-(5-isopropyl-2-methyl-1,2,4-triazol-3-yl)-3-methyl-cyclohexanamine (1R,3R)-1-(5-isopropyl-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) 2.07 5.43 -46.53 3 4 1 58 237.371 2 ↓
Hi High (pH 8-9.5) 2.07 5.35 -6.34 2 4 0 57 236.363 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-1-(5-isopropyl-2-methyl-1,2,4-triazol-3-yl)-3-methyl-cyclohexanamine (1R,3S)-1-(5-isopropyl-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) 2.07 5.4 -44.59 3 4 1 58 237.371 2 ↓
Hi High (pH 8-9.5) 2.07 5.55 -6.97 2 4 0 57 236.363 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-1-(5-isopropyl-2-methyl-1,2,4-triazol-3-yl)-3-methyl-cyclohexanamine (1S,3R)-1-(5-isopropyl-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) 2.07 5.28 -44.65 3 4 1 58 237.371 2 ↓
Hi High (pH 8-9.5) 2.07 5.54 -6.4 2 4 0 57 236.363 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-1-(5-isopropyl-2-methyl-1,2,4-triazol-3-yl)-3-methyl-cyclohexanamine (1S,3S)-1-(5-isopropyl-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) 2.07 5.4 -46.37 3 4 1 58 237.371 2 ↓
Hi High (pH 8-9.5) 2.07 5.22 -6.48 2 4 0 57 236.363 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(5-isopropyl-2-methyl-1,2,4-triazol-3-yl)cyclohexanamine 4-(5-isopropyl-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) 0.49 4.65 -52.39 3 4 1 58 223.344 2 ↓

Analogs

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Popular Name: (1S,2R)-2-(5-isopropyl-2-methyl-1,2,4-triazol-3-yl)cyclohexanecarboxylic (1S,2R)-2-(5-isopropyl-2-methyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.71 8.04 -54.64 0 5 -1 71 250.322 3 ↓

Analogs

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Popular Name: (1S,2S)-2-(5-isopropyl-2-methyl-1,2,4-triazol-3-yl)cyclohexanecarboxylic (1S,2S)-2-(5-isopropyl-2-methyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.71 7.43 -50.59 0 5 -1 71 250.322 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(5-isopropyl-2-methyl-1,2,4-triazol-3-yl)cyclohexanecarboxylic (1R,2R)-2-(5-isopropyl-2-methyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.71 7.69 -51.98 0 5 -1 71 250.322 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(5-isopropyl-2-methyl-1,2,4-triazol-3-yl)cyclohexanecarboxylic (1R,2S)-2-(5-isopropyl-2-methyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.71 7.91 -56.33 0 5 -1 71 250.322 3 ↓

Analogs

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Popular Name: 1-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-4-ethyl-cyclohexanamine 1-(5-tert-butyl-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) 3.19 6.64 -46.71 3 4 1 58 265.425 3 ↓
Hi High (pH 8-9.5) 3.19 6.56 -6.08 2 4 0 57 264.417 3 ↓

Analogs

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Popular Name: 1-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclohexanamine 1-(5-tert-butyl-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) 2.73 5.35 -45.67 3 4 1 58 237.371 2 ↓
Hi High (pH 8-9.5) 2.73 5.17 -6.47 2 4 0 57 236.363 2 ↓

Analogs

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Popular Name: 1-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-4-methyl-cyclohexanamine 1-(5-tert-butyl-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) 2.50 5.75 -46.57 3 4 1 58 251.398 2 ↓
Hi High (pH 8-9.5) 2.50 5.55 -6.29 2 4 0 57 250.39 2 ↓

Analogs

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Popular Name: (1R,3R)-1-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3-methyl-cyclohexanamine (1R,3R)-1-(5-tert-butyl-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) 2.74 5.99 -46.26 3 4 1 58 251.398 2 ↓
Hi High (pH 8-9.5) 2.74 5.91 -6.14 2 4 0 57 250.39 2 ↓

Analogs

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Popular Name: (1R,3S)-1-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3-methyl-cyclohexanamine (1R,3S)-1-(5-tert-butyl-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) 2.74 5.96 -44.31 3 4 1 58 251.398 2 ↓
Hi High (pH 8-9.5) 2.74 6.11 -6.77 2 4 0 57 250.39 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-1-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3-methyl-cyclohexanamine (1S,3R)-1-(5-tert-butyl-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) 2.74 5.83 -44.39 3 4 1 58 251.398 2 ↓
Hi High (pH 8-9.5) 2.74 6.1 -6.26 2 4 0 57 250.39 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-1-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3-methyl-cyclohexanamine (1S,3S)-1-(5-tert-butyl-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) 2.74 5.95 -46.12 3 4 1 58 251.398 2 ↓
Hi High (pH 8-9.5) 2.74 5.77 -6.28 2 4 0 57 250.39 2 ↓

Analogs

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Popular Name: 4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclohexanamine 4-(5-tert-butyl-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) 1.15 5.21 -52.07 3 4 1 58 237.371 2 ↓

Analogs

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Popular Name: (1S,2R)-2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclohexanecarboxylic (1S,2R)-2-(5-tert-butyl-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) 2.38 8.59 -54.32 0 5 -1 71 264.349 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclohexanecarboxylic (1S,2S)-2-(5-tert-butyl-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) 2.38 7.98 -51 0 5 -1 71 264.349 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclohexanecarboxylic (1R,2R)-2-(5-tert-butyl-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) 2.38 8.25 -52.38 0 5 -1 71 264.349 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclohexanecarboxylic (1R,2S)-2-(5-tert-butyl-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) 2.38 8.46 -56.11 0 5 -1 71 264.349 3 ↓

Analogs

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Popular Name: 4-ethyl-1-(5-isobutyl-2-methyl-1,2,4-triazol-3-yl)cyclohexanamine 4-ethyl-1-(5-isobutyl-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) 2.78 6.6 -50.31 3 4 1 58 265.425 4 ↓
Hi High (pH 8-9.5) 2.78 6.38 -6.12 2 4 0 57 264.417 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-isobutyl-2-methyl-1,2,4-triazol-3-yl)cyclohexanamine 1-(5-isobutyl-2-methyl-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) 2.33 5.64 -45.61 3 4 1 58 237.371 3 ↓
Hi High (pH 8-9.5) 2.33 5.4 -6.2 2 4 0 57 236.363 3 ↓

Parameters Provided:

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filter.purchasability = annotated
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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 = 136505 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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