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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

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Popular Name: 2-[[4-amino-5-[2-(p-tolyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-amino-5-[2-(p-tolyl)ethyl]…

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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) 1.55 8.59 -44.48 2 6 -1 97 291.356 6 ↓

Analogs

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Popular Name: 5-[2-(p-tolyl)ethyl]-4H-1,2,4-triazole-3-thiol 5-[2-(p-tolyl)ethyl]-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) 2.64 7.53 -41.97 1 3 -1 42 218.305 3 ↓
Mid Mid (pH 6-8) 2.64 7.56 -27.2 2 3 0 43 219.313 3 ↓

Analogs

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Popular Name: 2-[[5-[2-(2-hydroxyphenyl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-[2-(2-hydroxyphenyl)ethyl]…

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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) 1.65 6.95 -47.85 1 6 -1 91 292.34 6 ↓

Analogs

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Popular Name: (2R)-3-(5-amino-1H-1,2,4-triazol-3-yl)-2-methyl-2-phenyl-propanoic (2R)-3-(5-amino-1H-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) 0.95 7.32 -64.47 3 6 -1 108 245.262 4 ↓
Lo Low (pH 4.5-6) 0.95 7.39 -54.04 4 6 0 109 246.27 4 ↓

Analogs

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Popular Name: (2S)-3-(5-amino-1H-1,2,4-triazol-3-yl)-2-methyl-2-phenyl-propanoic (2S)-3-(5-amino-1H-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) 0.95 7.54 -55.11 3 6 -1 108 245.262 4 ↓
Lo Low (pH 4.5-6) 0.95 7.63 -45.53 4 6 0 109 246.27 4 ↓

Analogs

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Popular Name: 4-[(2R)-2-amino-2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol 4-[(2R)-2-amino-2-(4,5-dimethyl-…

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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) -2.02 0.8 -53.36 5 6 1 99 249.294 3 ↓
Mid Mid (pH 6-8) -2.02 0.48 -15.21 4 6 0 97 248.286 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2S)-2-amino-2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol 4-[(2S)-2-amino-2-(4,5-dimethyl-…

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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) -2.02 0.82 -52.84 5 6 1 99 249.294 3 ↓
Mid Mid (pH 6-8) -2.02 0.5 -15.1 4 6 0 97 248.286 3 ↓

Analogs

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Popular Name: (1R)-1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-phenyl-ethanamine (1R)-1-(4,5-dimethyl-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) -1.05 5.72 -45.01 3 4 1 58 217.296 3 ↓
Mid Mid (pH 6-8) -1.05 5.42 -10.43 2 4 0 57 216.288 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-phenyl-ethanamine (1S)-1-(4,5-dimethyl-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) -1.05 5.75 -44.82 3 4 1 58 217.296 3 ↓
Mid Mid (pH 6-8) -1.05 5.42 -11.17 2 4 0 57 216.288 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2R)-2-amino-2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethyl]phenol 4-[(2R)-2-amino-2-(4,5-dimethyl-…

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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) -1.53 2.87 -49.3 4 5 1 79 233.295 3 ↓
Mid Mid (pH 6-8) -1.53 2.57 -12.32 3 5 0 77 232.287 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2S)-2-amino-2-(4,5-dimethyl-1,2,4-triazol-3-yl)ethyl]phenol 4-[(2S)-2-amino-2-(4,5-dimethyl-…

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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) -1.53 2.9 -49.15 4 5 1 79 233.295 3 ↓
Mid Mid (pH 6-8) -1.53 2.57 -13.09 3 5 0 77 232.287 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-1-phenyl-ethanamine (1S)-2-(4,5-dimethyl-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) -1.05 5.83 -44.36 3 4 1 58 217.296 3 ↓
Hi High (pH 8-9.5) -1.05 5.48 -10.58 2 4 0 57 216.288 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-1-phenyl-ethanamine (1R)-2-(4,5-dimethyl-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) -1.05 6.04 -53.72 3 4 1 58 217.296 3 ↓
Hi High (pH 8-9.5) -1.05 5.73 -12.1 2 4 0 57 216.288 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2R)-2-amino-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol 4-[(2R)-2-amino-2-(4-ethyl-5-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) -1.65 1.68 -52.36 5 6 1 99 263.321 4 ↓
Mid Mid (pH 6-8) -1.65 1.36 -13.74 4 6 0 97 262.313 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2S)-2-amino-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol 4-[(2S)-2-amino-2-(4-ethyl-5-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) -1.65 1.66 -52.36 5 6 1 99 263.321 4 ↓
Mid Mid (pH 6-8) -1.65 1.33 -15.24 4 6 0 97 262.313 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-phenyl-ethanamine (1R)-1-(4-ethyl-5-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) -0.68 6.61 -44.04 3 4 1 58 231.323 4 ↓
Mid Mid (pH 6-8) -0.68 6.29 -9.87 2 4 0 57 230.315 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-phenyl-ethanamine (1S)-1-(4-ethyl-5-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) -0.68 6.59 -44.34 3 4 1 58 231.323 4 ↓
Mid Mid (pH 6-8) -0.68 6.26 -10.56 2 4 0 57 230.315 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2R)-2-amino-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]phenol 4-[(2R)-2-amino-2-(4-ethyl-5-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) -1.16 3.75 -48.35 4 5 1 79 247.322 4 ↓
Mid Mid (pH 6-8) -1.16 3.43 -12.63 3 5 0 77 246.314 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2S)-2-amino-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]phenol 4-[(2S)-2-amino-2-(4-ethyl-5-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) -1.16 3.73 -48.65 4 5 1 79 247.322 4 ↓
Mid Mid (pH 6-8) -1.16 3.42 -11.76 3 5 0 77 246.314 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-1-phenyl-ethanamine (1S)-2-(4-ethyl-5-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) -0.68 6.88 -53.35 3 4 1 58 231.323 4 ↓
Hi High (pH 8-9.5) -0.68 6.54 -11.68 2 4 0 57 230.315 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-1-phenyl-ethanamine (1R)-2-(4-ethyl-5-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) -0.68 6.69 -43.98 3 4 1 58 231.323 4 ↓
Hi High (pH 8-9.5) -0.68 6.39 -11.5 2 4 0 57 230.315 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2R)-2-amino-2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol 4-[(2R)-2-amino-2-(5-methyl-4-pr…

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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) -1.14 2.43 -52.21 5 6 1 99 277.348 5 ↓
Mid Mid (pH 6-8) -1.14 2.12 -13.11 4 6 0 97 276.34 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2S)-2-amino-2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol 4-[(2S)-2-amino-2-(5-methyl-4-pr…

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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) -1.14 2.42 -52.16 5 6 1 99 277.348 5 ↓
Mid Mid (pH 6-8) -1.14 2.09 -14.64 4 6 0 97 276.34 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-2-phenyl-ethanamine (1R)-1-(5-methyl-4-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) -0.18 7.36 -43.85 3 4 1 58 245.35 5 ↓
Mid Mid (pH 6-8) -0.18 7.05 -9.36 2 4 0 57 244.342 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-2-phenyl-ethanamine (1S)-1-(5-methyl-4-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) -0.18 7.34 -44.16 3 4 1 58 245.35 5 ↓
Mid Mid (pH 6-8) -0.18 7.01 -9.99 2 4 0 57 244.342 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2R)-2-amino-2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)ethyl]phenol 4-[(2R)-2-amino-2-(5-methyl-4-pr…

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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) -0.65 4.51 -48.18 4 5 1 79 261.349 5 ↓
Mid Mid (pH 6-8) -0.65 4.2 -11.24 3 5 0 77 260.341 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2S)-2-amino-2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)ethyl]phenol 4-[(2S)-2-amino-2-(5-methyl-4-pr…

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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) -0.65 4.49 -48.44 4 5 1 79 261.349 5 ↓
Mid Mid (pH 6-8) -0.65 4.16 -11.83 3 5 0 77 260.341 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-1-phenyl-ethanamine (1S)-2-(5-methyl-4-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) -0.18 7.63 -53.04 3 4 1 58 245.35 5 ↓
Hi High (pH 8-9.5) -0.18 7.33 -11.11 2 4 0 57 244.342 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-1-phenyl-ethanamine (1R)-2-(5-methyl-4-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) -0.18 7.45 -43.79 3 4 1 58 245.35 5 ↓
Hi High (pH 8-9.5) -0.18 7.1 -9.55 2 4 0 57 244.342 5 ↓

Analogs

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Popular Name: 4-[(2R)-2-amino-2-(4-isopropyl-5-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol 4-[(2R)-2-amino-2-(4-isopropyl-5…

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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 1.76 -50.51 5 6 1 99 277.348 4 ↓
Mid Mid (pH 6-8) -1.28 1.45 -14.4 4 6 0 97 276.34 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2S)-2-amino-2-(4-isopropyl-5-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diol 4-[(2S)-2-amino-2-(4-isopropyl-5…

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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 1.76 -49.95 5 6 1 99 277.348 4 ↓
Mid Mid (pH 6-8) -1.28 1.46 -14.08 4 6 0 97 276.34 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(4-isopropyl-5-methyl-1,2,4-triazol-3-yl)-2-phenyl-ethanamine (1R)-1-(4-isopropyl-5-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) -0.31 6.69 -42.23 3 4 1 58 245.35 4 ↓
Mid Mid (pH 6-8) -0.31 6.39 -9.66 2 4 0 57 244.342 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(4-isopropyl-5-methyl-1,2,4-triazol-3-yl)-2-phenyl-ethanamine (1S)-1-(4-isopropyl-5-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) -0.31 6.69 -42.23 3 4 1 58 245.35 4 ↓
Mid Mid (pH 6-8) -0.31 6.38 -10.49 2 4 0 57 244.342 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2R)-2-amino-2-(4-isopropyl-5-methyl-1,2,4-triazol-3-yl)ethyl]phenol 4-[(2R)-2-amino-2-(4-isopropyl-5…

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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) -0.79 3.84 -46.43 4 5 1 79 261.349 4 ↓
Mid Mid (pH 6-8) -0.79 3.54 -11.39 3 5 0 77 260.341 4 ↓

Analogs

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Popular Name: 4-[(2S)-2-amino-2-(4-isopropyl-5-methyl-1,2,4-triazol-3-yl)ethyl]phenol 4-[(2S)-2-amino-2-(4-isopropyl-5…

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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) -0.79 3.84 -46.42 4 5 1 79 261.349 4 ↓
Mid Mid (pH 6-8) -0.79 3.53 -12.29 3 5 0 77 260.341 4 ↓

Analogs

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Popular Name: (1S)-2-(4-isopropyl-5-methyl-1,2,4-triazol-3-yl)-1-phenyl-ethanamine (1S)-2-(4-isopropyl-5-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) -0.31 6.9 -43.1 3 4 1 58 245.35 4 ↓
Hi High (pH 8-9.5) -0.31 6.6 -10.99 2 4 0 57 244.342 4 ↓

Analogs

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Popular Name: (1R)-2-(4-isopropyl-5-methyl-1,2,4-triazol-3-yl)-1-phenyl-ethanamine (1R)-2-(4-isopropyl-5-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) -0.31 7.07 -51.56 3 4 1 58 245.35 4 ↓
Hi High (pH 8-9.5) -0.31 6.74 -11.22 2 4 0 57 244.342 4 ↓

Analogs

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Popular Name: (2S)-2-methyl-3-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-2-phenyl-propanoic (2S)-2-methyl-3-(5-methyl-4-prop…

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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) 2.18 10.46 -50.41 0 5 -1 71 286.355 6 ↓

Analogs

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Popular Name: (2R)-2-methyl-3-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-2-phenyl-propanoic (2R)-2-methyl-3-(5-methyl-4-prop…

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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) 2.18 10.43 -60.63 0 5 -1 71 286.355 6 ↓

Analogs

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Popular Name: (2S)-3-(4-isopropyl-5-methyl-1,2,4-triazol-3-yl)-2-methyl-2-phenyl-propanoic (2S)-3-(4-isopropyl-5-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 9.8 -65.82 0 5 -1 71 286.355 5 ↓

Analogs

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Popular Name: (2R)-3-(4-isopropyl-5-methyl-1,2,4-triazol-3-yl)-2-methyl-2-phenyl-propanoic (2R)-3-(4-isopropyl-5-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 9.87 -62.23 0 5 -1 71 286.355 5 ↓

Analogs

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Popular Name: (2S)-3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methyl-2-phenyl-propanoic (2S)-3-(4,5-dimethyl-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) 1.30 8.87 -65.9 0 5 -1 71 258.301 4 ↓

Analogs

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Popular Name: (2R)-3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methyl-2-phenyl-propanoic (2R)-3-(4,5-dimethyl-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) 1.30 8.83 -63.48 0 5 -1 71 258.301 4 ↓

Analogs

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Popular Name: (2S)-3-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-methyl-2-phenyl-propanoic (2S)-3-(4-ethyl-5-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) 1.67 9.7 -50.42 0 5 -1 71 272.328 5 ↓

Analogs

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Popular Name: (2R)-3-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-methyl-2-phenyl-propanoic (2R)-3-(4-ethyl-5-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) 1.67 9.68 -61.29 0 5 -1 71 272.328 5 ↓

Parameters Provided:

ring.id = 28853
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 28853 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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