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Popular Name: 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)thiophen-3-amine 2-(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) 1.43 4.28 -9.08 2 4 0 57 208.29 2 ↓
Lo Low (pH 4.5-6) 1.43 4.07 -38.47 3 4 1 58 209.298 2 ↓

Analogs

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Popular Name: 2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)thiophen-3-amine 2-(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) 1.93 5.04 -8.83 2 4 0 57 222.317 3 ↓
Lo Low (pH 4.5-6) 1.93 4.84 -38.45 3 4 1 58 223.325 3 ↓

Analogs

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Popular Name: 2-(5-isopropyl-2-methyl-1,2,4-triazol-3-yl)thiophen-3-amine 2-(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) 1.91 4.73 -8.97 2 4 0 57 222.317 2 ↓
Lo Low (pH 4.5-6) 1.91 4.53 -38.22 3 4 1 58 223.325 2 ↓

Analogs

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Popular Name: 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)thiophen-3-amine 2-(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) 2.58 5.29 -8.77 2 4 0 57 236.344 2 ↓
Lo Low (pH 4.5-6) 2.58 5.09 -38.66 3 4 1 58 237.352 2 ↓

Analogs

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Popular Name: 2-(5-isobutyl-2-methyl-1,2,4-triazol-3-yl)thiophen-3-amine 2-(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) 2.18 5.56 -8.5 2 4 0 57 236.344 3 ↓
Lo Low (pH 4.5-6) 2.18 5.36 -38.52 3 4 1 58 237.352 3 ↓

Analogs

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Popular Name: N-methyl-3-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]propan-1-amine N-methyl-3-[5-(2-thienyl)-1H-1,2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.63 4.88 -41.11 3 4 1 58 223.325 5 ↓
Mid Mid (pH 6-8) 1.63 4.89 -46.58 3 4 1 58 223.325 5 ↓

Analogs

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Popular Name: (2S)-1-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]propan-2-amine (2S)-1-[5-(2-thienyl)-1H-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) 0.78 2.87 -36.78 4 4 1 69 209.298 3 ↓
Hi High (pH 8-9.5) 0.78 2.73 -39.67 3 4 0 68 208.29 3 ↓

Analogs

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Popular Name: (2R)-1-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]propan-2-amine (2R)-1-[5-(2-thienyl)-1H-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) 0.78 2.83 -38.17 4 4 1 69 209.298 3 ↓
Hi High (pH 8-9.5) 0.78 2.69 -38.44 3 4 0 68 208.29 3 ↓

Analogs

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Popular Name: (1S)-1-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]propan-1-amine (1S)-1-[5-(2-thienyl)-1H-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) -0.24 2.85 -39.88 4 4 1 69 209.298 3 ↓
Hi High (pH 8-9.5) -0.24 2.71 -7.71 3 4 0 68 208.29 3 ↓

Analogs

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Popular Name: (1R)-1-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]propan-1-amine (1R)-1-[5-(2-thienyl)-1H-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) -0.24 2.85 -39.87 4 4 1 69 209.298 3 ↓
Hi High (pH 8-9.5) -0.24 2.52 -7.27 3 4 0 68 208.29 3 ↓

Analogs

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Popular Name: (1S)-2,2-dimethyl-1-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]propan-1-amine (1S)-2,2-dimethyl-1-[5-(2-thieny…

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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 3.71 -40.14 4 4 1 69 237.352 3 ↓
Hi High (pH 8-9.5) 0.59 3.4 -7.27 3 4 0 68 236.344 3 ↓

Analogs

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Popular Name: (1R)-2,2-dimethyl-1-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]propan-1-amine (1R)-2,2-dimethyl-1-[5-(2-thieny…

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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 3.69 -40.13 4 4 1 69 237.352 3 ↓
Hi High (pH 8-9.5) 0.59 3.42 -6 3 4 0 68 236.344 3 ↓

Analogs

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Popular Name: (1S)-1-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]pentan-1-amine (1S)-1-[5-(2-thienyl)-1H-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) 0.83 4.4 -41.32 4 4 1 69 237.352 5 ↓
Hi High (pH 8-9.5) 0.83 4.3 -7.73 3 4 0 68 236.344 5 ↓

Analogs

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Popular Name: (1R)-1-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]pentan-1-amine (1R)-1-[5-(2-thienyl)-1H-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) 0.83 4.4 -41.32 4 4 1 69 237.352 5 ↓
Hi High (pH 8-9.5) 0.83 4.04 -7.99 3 4 0 68 236.344 5 ↓

Analogs

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Popular Name: N-[[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]methyl]ethanamine N-[[5-(2-thienyl)-1H-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) 1.33 4.23 -36.15 3 4 1 58 209.298 4 ↓
Mid Mid (pH 6-8) 1.33 4.09 -35.84 2 4 0 56 208.29 4 ↓

Analogs

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Popular Name: N-[[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]methyl]propan-1-amine N-[[5-(2-thienyl)-1H-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) 1.83 4.98 -36.82 3 4 1 58 223.325 5 ↓
Mid Mid (pH 6-8) 1.83 4.84 -35.56 2 4 0 56 222.317 5 ↓

Analogs

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Popular Name: (1S)-N-methyl-1-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]propan-1-amine (1S)-N-methyl-1-[5-(2-thienyl)-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) 2.02 4.36 -35.41 3 4 1 58 223.325 4 ↓
Hi High (pH 8-9.5) 2.02 2.83 -6.92 2 4 0 54 222.317 4 ↓

Analogs

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Popular Name: (1R)-N-methyl-1-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]propan-1-amine (1R)-N-methyl-1-[5-(2-thienyl)-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) 2.02 4.35 -35.4 3 4 1 58 223.325 4 ↓
Hi High (pH 8-9.5) 2.02 2.9 -7.5 2 4 0 54 222.317 4 ↓

Analogs

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Popular Name: N-methyl-2-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]ethanamine N-methyl-2-[5-(2-thienyl)-1H-1,2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.36 4.1 -40.87 3 4 1 58 209.298 4 ↓
Hi High (pH 8-9.5) 1.36 3.95 -49.93 2 4 0 56 208.29 4 ↓

Analogs

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Popular Name: 2-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]propan-2-amine 2-[5-(2-thienyl)-1H-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) 1.59 2.57 -37.67 4 4 1 69 209.298 2 ↓
Hi High (pH 8-9.5) 1.59 2.34 -7.96 3 4 0 68 208.29 2 ↓

Analogs

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Popular Name: 6-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]hexan-1-amine 6-[5-(2-thienyl)-1H-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) 1.93 5.33 -46.15 4 4 1 69 251.379 7 ↓

Analogs

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Popular Name: (1S)-3-methylsulfonyl-1-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]propan-1-amine (1S)-3-methylsulfonyl-1-[5-(2-th…

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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) -1.44 0.42 -60.39 4 6 1 103 287.39 5 ↓
Mid Mid (pH 6-8) -1.44 0.1 -17.41 3 6 0 102 286.382 5 ↓

Analogs

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Popular Name: (1R)-3-methylsulfonyl-1-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]propan-1-amine (1R)-3-methylsulfonyl-1-[5-(2-th…

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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) -1.44 0.41 -60.34 4 6 1 103 287.39 5 ↓
Mid Mid (pH 6-8) -1.44 0.08 -19.93 3 6 0 102 286.382 5 ↓

Analogs

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Popular Name: (1S)-3-methylsulfanyl-1-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]propan-1-amine (1S)-3-methylsulfanyl-1-[5-(2-th…

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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) -0.32 4.07 -44.88 4 4 1 69 255.392 5 ↓
Hi High (pH 8-9.5) -0.32 3.77 -7.43 3 4 0 68 254.384 5 ↓

Analogs

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Popular Name: (1R)-3-methylsulfanyl-1-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]propan-1-amine (1R)-3-methylsulfanyl-1-[5-(2-th…

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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) -0.32 4.08 -44.84 4 4 1 69 255.392 5 ↓
Hi High (pH 8-9.5) -0.32 3.75 -8.89 3 4 0 68 254.384 5 ↓

Analogs

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Popular Name: (1R,2S)-1-amino-1-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]propan-2-ol (1R,2S)-1-amino-1-[5-(2-thienyl)…

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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 -0.52 -44.18 5 5 1 89 225.297 3 ↓
Mid Mid (pH 6-8) -1.38 -0.81 -7.94 4 5 0 88 224.289 3 ↓

Analogs

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Popular Name: (1R,2R)-1-amino-1-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]propan-2-ol (1R,2R)-1-amino-1-[5-(2-thienyl)…

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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 -0.09 -44.5 5 5 1 89 225.297 3 ↓
Mid Mid (pH 6-8) -1.38 -0.35 -7.67 4 5 0 88 224.289 3 ↓

Analogs

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Popular Name: (1S,2S)-1-amino-1-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]propan-2-ol (1S,2S)-1-amino-1-[5-(2-thienyl)…

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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 -0.11 -44.4 5 5 1 89 225.297 3 ↓
Mid Mid (pH 6-8) -1.38 -0.45 -9.44 4 5 0 88 224.289 3 ↓

Analogs

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Popular Name: (1S,2R)-1-amino-1-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]propan-2-ol (1S,2R)-1-amino-1-[5-(2-thienyl)…

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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 -0.53 -44.16 5 5 1 89 225.297 3 ↓
Mid Mid (pH 6-8) -1.38 -0.84 -9.59 4 5 0 88 224.289 3 ↓

Analogs

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Popular Name: (1S)-2-methyl-1-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]propan-1-amine (1S)-2-methyl-1-[5-(2-thienyl)-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) 0.01 3.57 -39.71 4 4 1 69 223.325 3 ↓
Hi High (pH 8-9.5) 0.01 3.76 -7.15 3 4 0 68 222.317 3 ↓

Analogs

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Popular Name: (1R)-2-methyl-1-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]propan-1-amine (1R)-2-methyl-1-[5-(2-thienyl)-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) 0.01 3.09 -40.38 4 4 1 69 223.325 3 ↓
Hi High (pH 8-9.5) 0.01 3.65 -6.73 3 4 0 68 222.317 3 ↓

Analogs

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Popular Name: 3-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]propan-1-amine 3-[5-(2-thienyl)-1H-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) 0.65 2.99 -45.92 4 4 1 69 209.298 4 ↓

Analogs

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Popular Name: N-methyl-1-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]methanamine N-methyl-1-[5-(2-thienyl)-1H-1,2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.96 3.37 -37.17 3 4 1 58 195.271 3 ↓
Mid Mid (pH 6-8) 0.96 3.23 -37.61 2 4 0 56 194.263 3 ↓

Analogs

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

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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 4.18 -40.69 4 4 1 69 237.352 4 ↓
Hi High (pH 8-9.5) 0.51 3.73 -7.67 3 4 0 68 236.344 4 ↓

Analogs

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Popular Name: (1S,2S)-2-methyl-1-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]butan-1-amine (1S,2S)-2-methyl-1-[5-(2-thienyl…

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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 3.74 -41.13 4 4 1 69 237.352 4 ↓
Hi High (pH 8-9.5) 0.51 4.46 -7.11 3 4 0 68 236.344 4 ↓

Analogs

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Popular Name: (1R,2R)-2-methyl-1-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]butan-1-amine (1R,2R)-2-methyl-1-[5-(2-thienyl…

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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 3.73 -41.09 4 4 1 69 237.352 4 ↓
Hi High (pH 8-9.5) 0.51 3.4 -7.99 3 4 0 68 236.344 4 ↓

Analogs

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

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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 4.2 -40.66 4 4 1 69 237.352 4 ↓
Hi High (pH 8-9.5) 0.51 4.26 -7.45 3 4 0 68 236.344 4 ↓

Analogs

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Popular Name: (2S)-2-amino-2-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]ethanol (2S)-2-amino-2-[5-(2-thienyl)-1H…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.75 -1.24 -37.98 5 5 1 89 211.27 3 ↓
Mid Mid (pH 6-8) -1.75 -1.57 -8.62 4 5 0 88 210.262 3 ↓
Mid Mid (pH 6-8) -1.75 -1.38 -35.49 4 5 0 88 210.262 3 ↓

Analogs

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Popular Name: (2R)-2-amino-2-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]ethanol (2R)-2-amino-2-[5-(2-thienyl)-1H…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.75 -1.24 -37.95 5 5 1 89 211.27 3 ↓
Mid Mid (pH 6-8) -1.75 -1.62 -8.39 4 5 0 88 210.262 3 ↓
Mid Mid (pH 6-8) -1.75 -1.38 -35.5 4 5 0 88 210.262 3 ↓

Analogs

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Popular Name: 5-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]pentan-1-amine 5-[5-(2-thienyl)-1H-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) 1.43 4.55 -46.07 4 4 1 69 237.352 6 ↓

Analogs

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Popular Name: (1S)-3-methyl-1-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]butan-1-amine (1S)-3-methyl-1-[5-(2-thienyl)-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) 0.54 4.08 -41.16 4 4 1 69 237.352 4 ↓
Hi High (pH 8-9.5) 0.54 4.04 -7.68 3 4 0 68 236.344 4 ↓

Analogs

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Popular Name: (1R)-3-methyl-1-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]butan-1-amine (1R)-3-methyl-1-[5-(2-thienyl)-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) 0.54 4.11 -40.93 4 4 1 69 237.352 4 ↓
Hi High (pH 8-9.5) 0.54 3.75 -7.74 3 4 0 68 236.344 4 ↓

Analogs

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Popular Name: 2-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]ethanamine 2-[5-(2-thienyl)-1H-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) 0.38 2.21 -45.74 4 4 1 69 195.271 3 ↓
Hi High (pH 8-9.5) 0.38 2.07 -54.78 3 4 0 68 194.263 3 ↓

Analogs

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Popular Name: (1S)-1-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]ethanamine (1S)-1-[5-(2-thienyl)-1H-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) -0.74 2.04 -40.98 4 4 1 69 195.271 2 ↓
Hi High (pH 8-9.5) -0.74 1.9 -7.92 3 4 0 68 194.263 2 ↓
Mid Mid (pH 6-8) -0.74 1.9 -40.55 3 4 0 68 194.263 2 ↓

Analogs

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Popular Name: (1R)-1-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]ethanamine (1R)-1-[5-(2-thienyl)-1H-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) -0.74 2.04 -40.9 4 4 1 69 195.271 2 ↓
Hi High (pH 8-9.5) -0.74 1.67 -9.41 3 4 0 68 194.263 2 ↓
Mid Mid (pH 6-8) -0.74 1.9 -40.52 3 4 0 68 194.263 2 ↓

Analogs

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Popular Name: N-[[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]methyl]propan-2-amine N-[[5-(2-thienyl)-1H-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) 1.63 4.76 -34.37 3 4 1 58 223.325 4 ↓
Mid Mid (pH 6-8) 1.63 4.62 -33.96 2 4 0 56 222.317 4 ↓

Analogs

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Popular Name: N-[2-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]ethyl]propan-2-amine N-[2-[5-(2-thienyl)-1H-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) 2.03 5.47 -38.56 3 4 1 58 237.352 5 ↓
Hi High (pH 8-9.5) 2.03 5.33 -46.49 2 4 0 56 236.344 5 ↓

Analogs

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Popular Name: N-isopropyl-3-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]propan-1-amine N-isopropyl-3-[5-(2-thienyl)-1H-…

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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) 2.30 6.24 -39.24 3 4 1 58 251.379 6 ↓

Analogs

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Popular Name: 2-methyl-N-[2-[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]ethyl]propan-2-amine 2-methyl-N-[2-[5-(2-thienyl)-1H-…

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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) 2.55 5.9 -37.32 3 4 1 58 251.379 5 ↓
Hi High (pH 8-9.5) 2.55 5.75 -45.44 2 4 0 56 250.371 5 ↓

Analogs

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Popular Name: (2R)-N-[[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]methyl]butan-2-amine (2R)-N-[[5-(2-thienyl)-1H-1,2,4-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.16 5.56 -33.95 3 4 1 58 237.352 5 ↓
Mid Mid (pH 6-8) 2.16 5.41 -33.26 2 4 0 56 236.344 5 ↓

Parameters Provided:

ring.id = 21549
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 = 21549 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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