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Analogs

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Popular Name: 5-(5-chloro-2-thienyl)-4H-1,2,4-triazol-3-amine 5-(5-chloro-2-thienyl)-4H-1,2,4-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.90 4.63 -7.32 3 4 0 68 200.654 1 ↓

Analogs

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Popular Name: 2-(5-methyl-1H-1,2,4-triazol-3-yl)thiophen-3-amine 2-(5-methyl-1H-1,2,4-triazol-3-y…

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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 2.58 -7.93 3 4 0 68 180.236 1 ↓
Lo Low (pH 4.5-6) 0.79 2.38 -38.51 4 4 1 69 181.244 1 ↓
Lo Low (pH 4.5-6) 0.79 2.25 -37.63 4 4 1 69 181.244 1 ↓

Analogs

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Popular Name: 5-ethyl-3-(2-thienyl)-1H-1,2,4-triazole 5-ethyl-3-(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) 1.95 4.86 -9.08 1 3 0 42 179.248 2 ↓
Mid Mid (pH 6-8) 1.95 4.84 -6.7 1 3 0 42 179.248 2 ↓

Analogs

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Popular Name: 2-(5-ethyl-1H-1,2,4-triazol-3-yl)thiophen-3-amine 2-(5-ethyl-1H-1,2,4-triazol-3-yl…

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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 3.2 -7.72 3 4 0 68 194.263 2 ↓
Lo Low (pH 4.5-6) 1.36 3 -38.41 4 4 1 69 195.271 2 ↓
Lo Low (pH 4.5-6) 1.36 2.87 -37.27 4 4 1 69 195.271 2 ↓

Analogs

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Popular Name: N-ethyl-2-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]ethanamine N-ethyl-2-[2-methyl-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) 1.45 6.17 -51.1 2 4 1 47 237.352 5 ↓

Analogs

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Popular Name: 2-methyl-4-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]butan-2-amine 2-methyl-4-[2-methyl-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) 2.13 5.19 -51.56 3 4 1 58 251.379 4 ↓

Analogs

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Popular Name: (1S)-N-methyl-1-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]ethanamine (1S)-N-methyl-1-[2-methyl-5-(2-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) 1.58 4.9 -44.31 2 4 1 47 223.325 3 ↓
Hi High (pH 8-9.5) 1.58 3.53 -9.92 1 4 0 43 222.317 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-methyl-1-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]ethanamine (1R)-N-methyl-1-[2-methyl-5-(2-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) 1.58 4.91 -44.1 2 4 1 47 223.325 3 ↓
Hi High (pH 8-9.5) 1.58 3.66 -10.5 1 4 0 43 222.317 3 ↓

Analogs

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Popular Name: (2S)-2-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]propan-1-amine (2S)-2-[2-methyl-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) 0.77 3.89 -55.42 3 4 1 58 223.325 3 ↓

Analogs

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Popular Name: (2R)-2-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]propan-1-amine (2R)-2-[2-methyl-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) 0.77 3.89 -55.78 3 4 1 58 223.325 3 ↓

Analogs

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Popular Name: 1-methyl-3-(thiophen-2-yl)-1H-1,2,4-triazol-5-amine 1-methyl-3-(thiophen-2-yl)-1H-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) 1.16 5.16 -11.06 2 4 0 57 180.236 1 ↓

Analogs

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Popular Name: (1R)-3-methoxy-1-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]propan-1-amine (1R)-3-methoxy-1-[2-methyl-5-(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) -0.79 3.09 -52.04 3 5 1 68 253.351 5 ↓
Mid Mid (pH 6-8) -0.79 2.76 -11.85 2 5 0 66 252.343 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-3-methoxy-1-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]propan-1-amine (1S)-3-methoxy-1-[2-methyl-5-(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) -0.79 3.11 -51.6 3 5 1 68 253.351 5 ↓
Mid Mid (pH 6-8) -0.79 2.8 -10.49 2 5 0 66 252.343 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]pentan-2-amine (2S)-2-[2-methyl-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) 2.72 5.24 -50.62 3 4 1 58 251.379 4 ↓
Hi High (pH 8-9.5) 2.72 5.05 -8.95 2 4 0 57 250.371 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]pentan-2-amine (2R)-2-[2-methyl-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) 2.72 5.25 -51.05 3 4 1 58 251.379 4 ↓
Hi High (pH 8-9.5) 2.72 5.02 -9.05 2 4 0 57 250.371 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]butan-1-amine (1S)-1-[2-methyl-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) 0.39 4.79 -49.52 3 4 1 58 237.352 4 ↓
Hi High (pH 8-9.5) 0.39 4.46 -10.15 2 4 0 57 236.344 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]butan-1-amine (1R)-1-[2-methyl-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) 0.39 4.81 -49.2 3 4 1 58 237.352 4 ↓
Hi High (pH 8-9.5) 0.39 4.51 -8.84 2 4 0 57 236.344 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine N-[[2-methyl-5-(2-thienyl)-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) 1.70 5.98 -45.46 2 4 1 47 237.352 4 ↓
Hi High (pH 8-9.5) 1.70 4.75 -8.78 1 4 0 43 236.344 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]ethyl]propan-2-amine N-[2-[2-methyl-5-(2-thienyl)-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) 2.10 6.7 -50.1 2 4 1 47 251.379 5 ↓

Analogs

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

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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) 2.37 7.47 -48.64 2 4 1 47 265.406 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.61 7.13 -48.63 2 4 1 47 265.406 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]methyl]butan-2-amine (2R)-N-[[2-methyl-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) 2.23 6.77 -45.57 2 4 1 47 251.379 5 ↓
Hi High (pH 8-9.5) 2.23 5.73 -8.73 1 4 0 43 250.371 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]methyl]butan-2-amine (2S)-N-[[2-methyl-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) 2.23 6.78 -45.24 2 4 1 47 251.379 5 ↓
Hi High (pH 8-9.5) 2.23 5.57 -8.67 1 4 0 43 250.371 5 ↓

Analogs

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Popular Name: (3R)-3-amino-3-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]propan-1-ol (3R)-3-amino-3-[2-methyl-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) -1.41 0.68 -52.89 4 5 1 79 239.324 4 ↓
Mid Mid (pH 6-8) -1.41 0.35 -13.06 3 5 0 77 238.316 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-amino-3-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]propan-1-ol (3S)-3-amino-3-[2-methyl-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) -1.41 0.7 -52.44 4 5 1 79 239.324 4 ↓
Mid Mid (pH 6-8) -1.41 0.39 -11.5 3 5 0 77 238.316 4 ↓

Analogs

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Popular Name: 2-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]propan-2-amine 2-[2-methyl-5-(2-thienyl)-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) 1.65 3.76 -51.46 3 4 1 58 223.325 2 ↓
Mid Mid (pH 6-8) 1.65 3.6 -9.1 2 4 0 57 222.317 2 ↓

Analogs

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Popular Name: 6-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]hexan-1-amine 6-[2-methyl-5-(2-thienyl)-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) 2.00 6.55 -51.58 3 4 1 58 265.406 7 ↓

Analogs

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Popular Name: (1R)-3-methylsulfonyl-1-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]propan-1-amine (1R)-3-methylsulfonyl-1-[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) -1.38 1.59 -71.05 3 6 1 93 301.417 5 ↓
Mid Mid (pH 6-8) -1.38 1.29 -21.64 2 6 0 91 300.409 5 ↓

Analogs

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Popular Name: (1S)-3-methylsulfonyl-1-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]propan-1-amine (1S)-3-methylsulfonyl-1-[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) -1.38 1.6 -70.56 3 6 1 93 301.417 5 ↓
Mid Mid (pH 6-8) -1.38 1.27 -23.99 2 6 0 91 300.409 5 ↓

Analogs

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Popular Name: (1R)-3-methylsulfanyl-1-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]propan-1-amine (1R)-3-methylsulfanyl-1-[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) -0.25 5.25 -54.06 3 4 1 58 269.419 5 ↓
Mid Mid (pH 6-8) -0.25 4.92 -11.96 2 4 0 57 268.411 5 ↓

Analogs

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Popular Name: (1S)-3-methylsulfanyl-1-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]propan-1-amine (1S)-3-methylsulfanyl-1-[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) -0.25 5.27 -53.64 3 4 1 58 269.419 5 ↓
Mid Mid (pH 6-8) -0.25 4.96 -10.55 2 4 0 57 268.411 5 ↓

Analogs

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Popular Name: (1R,2S)-1-amino-1-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]propan-2-ol (1R,2S)-1-amino-1-[2-methyl-5-(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) -1.32 0.65 -53.74 4 5 1 79 239.324 3 ↓
Mid Mid (pH 6-8) -1.32 0.33 -13.45 3 5 0 77 238.316 3 ↓

Analogs

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Popular Name: (1R,2R)-1-amino-1-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]propan-2-ol (1R,2R)-1-amino-1-[2-methyl-5-(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) -1.32 1.12 -53.67 4 5 1 79 239.324 3 ↓
Mid Mid (pH 6-8) -1.32 0.78 -12.41 3 5 0 77 238.316 3 ↓

Analogs

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Popular Name: (1S,2S)-1-amino-1-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]propan-2-ol (1S,2S)-1-amino-1-[2-methyl-5-(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) -1.32 1.1 -53.44 4 5 1 79 239.324 3 ↓
Mid Mid (pH 6-8) -1.32 0.82 -10.86 3 5 0 77 238.316 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-amino-1-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]propan-2-ol (1S,2R)-1-amino-1-[2-methyl-5-(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) -1.32 0.69 -53.44 4 5 1 79 239.324 3 ↓
Mid Mid (pH 6-8) -1.32 0.41 -11.81 3 5 0 77 238.316 3 ↓

Analogs

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Popular Name: (1S)-2-methyl-1-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]propan-1-amine (1S)-2-methyl-1-[2-methyl-5-(2-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) 0.08 4.28 -48.61 3 4 1 58 237.352 3 ↓
Hi High (pH 8-9.5) 0.08 4.6 -8.47 2 4 0 57 236.344 3 ↓

Analogs

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Popular Name: (1R)-2-methyl-1-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]propan-1-amine (1R)-2-methyl-1-[2-methyl-5-(2-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) 0.08 4.91 -47.91 3 4 1 58 237.352 3 ↓
Hi High (pH 8-9.5) 0.08 3.93 -10.16 2 4 0 57 236.344 3 ↓

Analogs

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Popular Name: 3-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]propan-1-amine 3-[2-methyl-5-(2-thienyl)-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) 0.72 4.21 -55.05 3 4 1 58 223.325 4 ↓

Analogs

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Popular Name: N-methyl-1-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]methanamine N-methyl-1-[2-methyl-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) 1.02 4.59 -49.06 2 4 1 47 209.298 3 ↓
Hi High (pH 8-9.5) 1.02 3.14 -9.28 1 4 0 43 208.29 3 ↓

Analogs

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Popular Name: (1S,2R)-2-methyl-1-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]butan-1-amine (1S,2R)-2-methyl-1-[2-methyl-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) 0.58 5.51 -49.54 3 4 1 58 251.379 4 ↓
Hi High (pH 8-9.5) 0.58 5.2 -9.67 2 4 0 57 250.371 4 ↓

Analogs

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Popular Name: (1S,2S)-2-methyl-1-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]butan-1-amine (1S,2S)-2-methyl-1-[2-methyl-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) 0.58 4.92 -49.59 3 4 1 58 251.379 4 ↓
Hi High (pH 8-9.5) 0.58 4.61 -10.16 2 4 0 57 250.371 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-methyl-1-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]butan-1-amine (1R,2R)-2-methyl-1-[2-methyl-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) 0.58 4.88 -49.07 3 4 1 58 251.379 4 ↓
Hi High (pH 8-9.5) 0.58 4.6 -8.67 2 4 0 57 250.371 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-methyl-1-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]butan-1-amine (1R,2S)-2-methyl-1-[2-methyl-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) 0.58 5.55 -49.07 3 4 1 58 251.379 4 ↓
Hi High (pH 8-9.5) 0.58 5.23 -8.34 2 4 0 57 250.371 4 ↓

Analogs

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Popular Name: (2S)-2-amino-2-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]ethanol (2S)-2-amino-2-[2-methyl-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) -1.68 -0.06 -45.11 4 5 1 79 225.297 3 ↓
Mid Mid (pH 6-8) -1.68 -0.44 -10 3 5 0 77 224.289 3 ↓

Analogs

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Popular Name: (2R)-2-amino-2-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]ethanol (2R)-2-amino-2-[2-methyl-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) -1.68 -0.04 -44.8 4 5 1 79 225.297 3 ↓
Mid Mid (pH 6-8) -1.68 -0.38 -10.21 3 5 0 77 224.289 3 ↓

Analogs

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Popular Name: 5-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]pentan-1-amine 5-[2-methyl-5-(2-thienyl)-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) 1.49 5.77 -52.24 3 4 1 58 251.379 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-3-methyl-1-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]butan-1-amine (1S)-3-methyl-1-[2-methyl-5-(2-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) 0.61 5.26 -49.1 3 4 1 58 251.379 4 ↓
Hi High (pH 8-9.5) 0.61 4.98 -9.8 2 4 0 57 250.371 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-3-methyl-1-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]butan-1-amine (1R)-3-methyl-1-[2-methyl-5-(2-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) 0.61 5.31 -48.57 3 4 1 58 251.379 4 ↓
Hi High (pH 8-9.5) 0.61 5.04 -8.6 2 4 0 57 250.371 4 ↓

Analogs

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Popular Name: [2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]methanamine [2-methyl-5-(2-thienyl)-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) 0.65 2.7 -54.78 3 4 1 58 195.271 2 ↓
Mid Mid (pH 6-8) 0.65 2.3 -10.11 2 4 0 57 194.263 2 ↓

Analogs

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Popular Name: 2-[2-methyl-5-(2-thienyl)-1,2,4-triazol-3-yl]ethanamine 2-[2-methyl-5-(2-thienyl)-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) 0.45 3.42 -57.03 3 4 1 58 209.298 3 ↓
Hi High (pH 8-9.5) 0.45 3.02 -10.98 2 4 0 57 208.29 3 ↓

Parameters Provided:

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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 = 18116 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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