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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: 1-(5-amino-1H-1,2,4-triazole-3-carbonyl)-4-methyl-piperidine-4-carboxylic 1-(5-amino-1H-1,2,4-triazole-3-c…

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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) -1.00 4.43 -54.08 3 8 -1 128 252.254 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-amino-1H-1,2,4-triazole-3-carbonyl)-4-ethyl-piperidine-4-carboxylic 1-(5-amino-1H-1,2,4-triazole-3-c…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.66 4.91 -53.35 3 8 -1 128 266.281 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-amino-1H-1,2,4-triazole-3-carbonyl)-4-propyl-piperidine-4-carboxylic 1-(5-amino-1H-1,2,4-triazole-3-c…

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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) -0.10 5.67 -53.73 3 8 -1 128 280.308 4 ↓

Analogs

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Popular Name: (3S)-1-(5-amino-1H-1,2,4-triazole-3-carbonyl)-3-methyl-piperidine-3-carboxylic (3S)-1-(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) -1.00 4.88 -55.76 3 8 -1 128 252.254 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(5-amino-1H-1,2,4-triazole-3-carbonyl)-3-methyl-piperidine-3-carboxylic (3R)-1-(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) -1.00 4.9 -55.62 3 8 -1 128 252.254 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(5-amino-1H-1,2,4-triazole-3-carbonyl)-3-ethyl-piperidine-3-carboxylic (3S)-1-(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) -0.66 5.33 -53.99 3 8 -1 128 266.281 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(5-amino-1H-1,2,4-triazole-3-carbonyl)-3-ethyl-piperidine-3-carboxylic (3R)-1-(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) -0.66 5.38 -53.82 3 8 -1 128 266.281 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(5-amino-1H-1,2,4-triazole-3-carbonyl)-3-propyl-piperidine-3-carboxylic (3S)-1-(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) -0.10 6.09 -54.38 3 8 -1 128 280.308 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(5-amino-1H-1,2,4-triazole-3-carbonyl)-3-propyl-piperidine-3-carboxylic (3R)-1-(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) -0.10 6.13 -54.16 3 8 -1 128 280.308 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-amino-1H-1,2,4-triazol-3-yl)-(4-ethyl-4-methyl-1-piperidyl)methanone (5-amino-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) 0.63 5.01 -11.77 3 6 0 88 237.307 2 ↓

Analogs

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Popular Name: (5-amino-1H-1,2,4-triazol-3-yl)-(4,4-diethyl-1-piperidyl)methanone (5-amino-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) 0.97 5.51 -11.58 3 6 0 88 251.334 3 ↓

Analogs

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Popular Name: [(3R,4R)-3-amino-4-methyl-1-piperidyl]-(4H-1,2,4-triazol-3-yl)methanone [(3R,4R)-3-amino-4-methyl-1-pipe…

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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 1.78 -51.95 4 6 1 90 210.261 1 ↓
Hi High (pH 8-9.5) -1.32 1.71 -40.33 2 6 -1 86 208.245 1 ↓
Hi High (pH 8-9.5) -1.32 1.6 -64.19 3 6 0 88 209.253 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4S)-3-amino-4-methyl-1-piperidyl]-(4H-1,2,4-triazol-3-yl)methanone [(3R,4S)-3-amino-4-methyl-1-pipe…

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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 2 -51.89 4 6 1 90 210.261 1 ↓
Hi High (pH 8-9.5) -1.32 1.52 -38.51 2 6 -1 86 208.245 1 ↓
Hi High (pH 8-9.5) -1.32 1.82 -63.57 3 6 0 88 209.253 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,4R)-3-amino-4-methyl-1-piperidyl]-(4H-1,2,4-triazol-3-yl)methanone [(3S,4R)-3-amino-4-methyl-1-pipe…

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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 1.99 -51.88 4 6 1 90 210.261 1 ↓
Hi High (pH 8-9.5) -1.32 1.81 -62.9 3 6 0 88 209.253 1 ↓
Hi High (pH 8-9.5) -1.32 1.55 -38.27 2 6 -1 86 208.245 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,4S)-3-amino-4-methyl-1-piperidyl]-(4H-1,2,4-triazol-3-yl)methanone [(3S,4S)-3-amino-4-methyl-1-pipe…

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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 1.77 -52.05 4 6 1 90 210.261 1 ↓
Hi High (pH 8-9.5) -1.32 1.94 -37.03 2 6 -1 86 208.245 1 ↓
Hi High (pH 8-9.5) -1.32 1.59 -63.39 3 6 0 88 209.253 1 ↓

Analogs

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Popular Name: [(2R)-2-(2-aminoethyl)-1-piperidyl]-(4H-1,2,4-triazol-3-yl)methanone [(2R)-2-(2-aminoethyl)-1-piperid…

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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) -1.10 2.67 -45.88 4 6 1 90 224.288 3 ↓
Hi High (pH 8-9.5) -1.10 2.5 -58.73 3 6 0 88 223.28 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2-(2-aminoethyl)-1-piperidyl]-(4H-1,2,4-triazol-3-yl)methanone [(2S)-2-(2-aminoethyl)-1-piperid…

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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) -1.10 2.68 -45.97 4 6 1 90 224.288 3 ↓
Hi High (pH 8-9.5) -1.10 2.51 -59.19 3 6 0 88 223.28 3 ↓

Analogs

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Popular Name: [(2R,6R)-2-(aminomethyl)-6-methyl-1-piperidyl]-(4H-1,2,4-triazol-3-yl)methanone [(2R,6R)-2-(aminomethyl)-6-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) -1.03 -5.42 -40.62 4 6 1 90 224.288 2 ↓
Hi High (pH 8-9.5) -1.03 -6.11 -13.31 3 6 0 88 223.28 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,6S)-2-(aminomethyl)-6-methyl-1-piperidyl]-(4H-1,2,4-triazol-3-yl)methanone [(2R,6S)-2-(aminomethyl)-6-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) -1.03 2.56 -45.82 4 6 1 90 224.288 2 ↓
Hi High (pH 8-9.5) -1.03 2.39 -57.23 3 6 0 88 223.28 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6R)-2-(aminomethyl)-6-methyl-1-piperidyl]-(4H-1,2,4-triazol-3-yl)methanone [(2S,6R)-2-(aminomethyl)-6-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) -1.03 2.56 -45.69 4 6 1 90 224.288 2 ↓
Hi High (pH 8-9.5) -1.03 2.4 -57.29 3 6 0 88 223.28 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6S)-2-(aminomethyl)-6-methyl-1-piperidyl]-(4H-1,2,4-triazol-3-yl)methanone [(2S,6S)-2-(aminomethyl)-6-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) -1.03 1.46 -39.35 4 6 1 90 224.288 2 ↓
Hi High (pH 8-9.5) -1.03 1.27 -19.49 3 6 0 88 223.28 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(2-aminoethyl)-1-piperidyl]-(4H-1,2,4-triazol-3-yl)methanone [(3R)-3-(2-aminoethyl)-1-piperid…

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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 2.71 -52.03 4 6 1 90 224.288 3 ↓
Mid Mid (pH 6-8) -1.22 2.52 -67.31 3 6 0 88 223.28 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-(2-aminoethyl)-1-piperidyl]-(4H-1,2,4-triazol-3-yl)methanone [(3S)-3-(2-aminoethyl)-1-piperid…

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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 2.71 -51.98 4 6 1 90 224.288 3 ↓
Mid Mid (pH 6-8) -1.22 2.52 -66.76 3 6 0 88 223.28 3 ↓

Analogs

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Popular Name: [(3R)-3-[(1S)-1-aminoethyl]-1-piperidyl]-(4H-1,2,4-triazol-3-yl)methanone [(3R)-3-[(1S)-1-aminoethyl]-1-pi…

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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) -1.09 2.75 -54.83 4 6 1 90 224.288 2 ↓
Hi High (pH 8-9.5) -1.09 2.57 -68.4 3 6 0 88 223.28 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-[(1R)-1-aminoethyl]-1-piperidyl]-(4H-1,2,4-triazol-3-yl)methanone [(3R)-3-[(1R)-1-aminoethyl]-1-pi…

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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) -1.09 2.66 -54.78 4 6 1 90 224.288 2 ↓
Hi High (pH 8-9.5) -1.09 2.48 -69.76 3 6 0 88 223.28 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(1S)-1-aminoethyl]-1-piperidyl]-(4H-1,2,4-triazol-3-yl)methanone [(3S)-3-[(1S)-1-aminoethyl]-1-pi…

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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) -1.09 2.65 -54.88 4 6 1 90 224.288 2 ↓
Hi High (pH 8-9.5) -1.09 2.47 -68.93 3 6 0 88 223.28 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(1R)-1-aminoethyl]-1-piperidyl]-(4H-1,2,4-triazol-3-yl)methanone [(3S)-3-[(1R)-1-aminoethyl]-1-pi…

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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) -1.09 2.74 -54.64 4 6 1 90 224.288 2 ↓
Hi High (pH 8-9.5) -1.09 2.56 -68.34 3 6 0 88 223.28 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3R)-2-(aminomethyl)-3-methyl-1-piperidyl]-(4H-1,2,4-triazol-3-yl)methanone [(2S,3R)-2-(aminomethyl)-3-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) -1.12 2.73 -45.83 4 6 1 90 224.288 2 ↓
Hi High (pH 8-9.5) -1.12 2.55 -57.24 3 6 0 88 223.28 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3S)-2-(aminomethyl)-3-methyl-1-piperidyl]-(4H-1,2,4-triazol-3-yl)methanone [(2S,3S)-2-(aminomethyl)-3-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) -1.12 2.92 -35.54 4 6 1 90 224.288 2 ↓
Hi High (pH 8-9.5) -1.12 2.75 -38.31 3 6 0 88 223.28 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-2-(aminomethyl)-3-methyl-1-piperidyl]-(4H-1,2,4-triazol-3-yl)methanone [(2R,3R)-2-(aminomethyl)-3-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) -1.12 3 -35.41 4 6 1 90 224.288 2 ↓
Hi High (pH 8-9.5) -1.12 2.82 -39.75 3 6 0 88 223.28 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-2-(aminomethyl)-3-methyl-1-piperidyl]-(4H-1,2,4-triazol-3-yl)methanone [(2R,3S)-2-(aminomethyl)-3-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) -1.12 2.7 -45.91 4 6 1 90 224.288 2 ↓
Hi High (pH 8-9.5) -1.12 2.53 -57.16 3 6 0 88 223.28 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,5R)-5-(aminomethyl)-2-methyl-1-piperidyl]-(4H-1,2,4-triazol-3-yl)methanone [(2R,5R)-5-(aminomethyl)-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) -1.16 2.67 -60.27 4 6 1 90 224.288 2 ↓
Mid Mid (pH 6-8) -1.16 2.47 -54.63 3 6 0 88 223.28 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,5R)-5-(aminomethyl)-2-methyl-1-piperidyl]-(4H-1,2,4-triazol-3-yl)methanone [(2S,5R)-5-(aminomethyl)-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) -1.16 2.68 -59.08 4 6 1 90 224.288 2 ↓
Mid Mid (pH 6-8) -1.16 2.5 -51.08 3 6 0 88 223.28 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,5S)-5-(aminomethyl)-2-methyl-1-piperidyl]-(4H-1,2,4-triazol-3-yl)methanone [(2R,5S)-5-(aminomethyl)-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) -1.16 2.7 -58.39 4 6 1 90 224.288 2 ↓
Mid Mid (pH 6-8) -1.16 2.51 -52.43 3 6 0 88 223.28 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,5S)-5-(aminomethyl)-2-methyl-1-piperidyl]-(4H-1,2,4-triazol-3-yl)methanone [(2S,5S)-5-(aminomethyl)-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) -1.16 2.66 -60.97 4 6 1 90 224.288 2 ↓
Mid Mid (pH 6-8) -1.16 2.48 -53.12 3 6 0 88 223.28 2 ↓

Analogs

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Popular Name: (5-amino-1H-1,2,4-triazol-3-yl)-(3,3-dimethyl-1-piperidyl)methanone (5-amino-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) 0.30 4.97 -11.97 3 6 0 88 223.28 1 ↓

Analogs

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Popular Name: [(2S)-2-[2-(methylamino)ethyl]-1-piperidyl]-(4H-1,2,4-triazol-3-yl)methanone [(2S)-2-[2-(methylamino)ethyl]-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) -0.11 4.56 -41.27 3 6 1 78 238.315 4 ↓
Hi High (pH 8-9.5) -0.11 4.38 -54.23 2 6 0 77 237.307 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2-[2-(methylamino)ethyl]-1-piperidyl]-(4H-1,2,4-triazol-3-yl)methanone [(2R)-2-[2-(methylamino)ethyl]-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) -0.11 4.54 -41.22 3 6 1 78 238.315 4 ↓
Hi High (pH 8-9.5) -0.11 4.36 -53.8 2 6 0 77 237.307 4 ↓

Analogs

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Popular Name: ethyl 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) 1.46 -2.12 -46.86 2 9 -1 123 282.28 4 ↓
Lo Low (pH 4.5-6) 1.46 -2.9 -10.38 3 9 0 120 283.288 4 ↓
Lo Low (pH 4.5-6) 1.46 -1.93 -24.71 3 9 0 125 283.288 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3R)-3-propoxypiperidine-1-carbonyl]-1,2-dihydro-1,2,4-triazol-3-one 5-[(3R)-3-propoxypiperidine-1-ca…

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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) 0.29 -0.09 -44.21 1 7 -1 94 253.282 4 ↓
Lo Low (pH 4.5-6) 0.29 0.09 -20.96 2 7 0 95 254.29 4 ↓
Lo Low (pH 4.5-6) 0.29 -0.86 -6.55 2 7 0 91 254.29 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3S)-3-propoxypiperidine-1-carbonyl]-1,2-dihydro-1,2,4-triazol-3-one 5-[(3S)-3-propoxypiperidine-1-ca…

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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) 0.29 -0.12 -44.08 1 7 -1 94 253.282 4 ↓
Lo Low (pH 4.5-6) 0.29 0.1 -20.92 2 7 0 95 254.29 4 ↓
Lo Low (pH 4.5-6) 0.29 -0.87 -6.58 2 7 0 91 254.29 4 ↓

Parameters Provided:

ring.id = 288237
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 = 288237 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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