UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-ethoxy-2-[[4-methyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide N-ethoxy-2-[[4-methyl-5-(3-pyrid…

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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) 0.86 5.78 -18.92 1 7 0 82 293.352 6 ↓

Analogs

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Popular Name: 4-[2-[2-methoxyethyl(methyl)amino]ethyl]-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-[2-[2-methoxyethyl(methyl)amin…

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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) 1.23 6.87 -53.39 1 6 0 57 293.396 7 ↓
Mid Mid (pH 6-8) 0.50 6.79 -46.51 2 6 1 60 294.404 7 ↓
Mid Mid (pH 6-8) 1.23 4.51 -45.08 0 6 -1 56 292.388 7 ↓

Analogs

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Popular Name: 4-amino-5-(2-methoxy-3-pyridyl)-1,2,4-triazole-3-thiol 4-amino-5-(2-methoxy-3-pyridyl)-…

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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 2.17 -45.97 2 6 -1 79 222.253 2 ↓
Mid Mid (pH 6-8) 0.06 2.16 -12.27 3 6 0 82 223.261 2 ↓

Analogs

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Popular Name: 2-[[4-amino-5-(2-methoxy-3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-amino-5-(2-methoxy-3-pyrid…

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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) 0.23 3.49 -49.57 2 8 -1 119 280.289 5 ↓

Analogs

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Popular Name: 5-(2-methoxy-3-pyridyl)-4H-1,2,4-triazole-3-thiol 5-(2-methoxy-3-pyridyl)-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) 1.33 2.41 -47.27 1 5 -1 64 207.238 2 ↓
Mid Mid (pH 6-8) 1.33 2.26 -22.65 2 5 0 65 208.246 2 ↓

Analogs

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Popular Name: 5-(4,5-dimethyl-1,2,4-triazol-3-yl)pyridin-3-amine 5-(4,5-dimethyl-1,2,4-triazol-3-…

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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) 0.22 2.94 -14.94 2 5 0 70 189.222 1 ↓
Lo Low (pH 4.5-6) 0.22 3.4 -39.93 3 5 1 71 190.23 1 ↓

Analogs

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Popular Name: 5-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)pyridin-3-amine 5-(4-ethyl-5-methyl-1,2,4-triazo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.60 3.71 -14.42 2 5 0 70 203.249 2 ↓
Lo Low (pH 4.5-6) 0.60 4.17 -39.25 3 5 1 71 204.257 2 ↓

Analogs

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Popular Name: 5-(5-methyl-4-propyl-1,2,4-triazol-3-yl)pyridin-3-amine 5-(5-methyl-4-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) 1.10 4.46 -13.73 2 5 0 70 217.276 3 ↓
Lo Low (pH 4.5-6) 1.10 4.92 -38.89 3 5 1 71 218.284 3 ↓

Analogs

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Popular Name: 5-(4-isopropyl-5-methyl-1,2,4-triazol-3-yl)pyridin-3-amine 5-(4-isopropyl-5-methyl-1,2,4-tr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.96 4 -11.57 2 5 0 70 217.276 2 ↓
Lo Low (pH 4.5-6) 0.96 4.46 -41.85 3 5 1 71 218.284 2 ↓

Analogs

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Popular Name: 5-(4-methyl-4H-1,2,4-triazol-3-yl)pyridin-3-amine 5-(4-methyl-4H-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) 0.13 3.13 -14.62 2 5 0 70 175.195 1 ↓
Lo Low (pH 4.5-6) 0.13 3.59 -39.65 3 5 1 71 176.203 1 ↓

Analogs

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

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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 3.91 -13.99 2 5 0 70 189.222 2 ↓
Lo Low (pH 4.5-6) 0.51 4.37 -38.9 3 5 1 71 190.23 2 ↓

Analogs

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Popular Name: 5-(4-propyl-1,2,4-triazol-3-yl)pyridin-3-amine 5-(4-propyl-1,2,4-triazol-3-yl)p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.01 4.66 -13.21 2 5 0 70 203.249 3 ↓
Lo Low (pH 4.5-6) 1.01 5.12 -38.58 3 5 1 71 204.257 3 ↓

Analogs

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Popular Name: 5-(4-isopropyl-1,2,4-triazol-3-yl)pyridin-3-amine 5-(4-isopropyl-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) 0.87 4.41 -12.73 2 5 0 70 203.249 2 ↓
Lo Low (pH 4.5-6) 0.87 4.86 -38.42 3 5 1 71 204.257 2 ↓

Analogs

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Popular Name: 5-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]pyridin-3-amine 5-[4-(2-methoxyethyl)-1,2,4-tria…

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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) 0.12 2.97 -12.18 2 6 0 79 219.248 4 ↓
Lo Low (pH 4.5-6) 0.12 3.42 -37.95 3 6 1 80 220.256 4 ↓

Analogs

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Popular Name: 5-(4-isobutyl-1,2,4-triazol-3-yl)pyridin-3-amine 5-(4-isobutyl-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) 1.25 4.91 -13.07 2 5 0 70 217.276 3 ↓
Lo Low (pH 4.5-6) 1.25 5.27 -38.93 3 5 1 71 218.284 3 ↓

Analogs

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Popular Name: 4-[(1R)-1,4-dimethylpentyl]-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-[(1R)-1,4-dimethylpentyl]-5-(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.50 8.79 -46.46 0 4 -1 44 275.401 5 ↓
Mid Mid (pH 6-8) 2.78 8.95 -10.32 1 4 0 47 276.409 5 ↓

Analogs

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Popular Name: 4-[(1S)-1,4-dimethylpentyl]-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-[(1S)-1,4-dimethylpentyl]-5-(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.50 8.78 -46.19 0 4 -1 44 275.401 5 ↓
Mid Mid (pH 6-8) 2.78 8.96 -10.62 1 4 0 47 276.409 5 ↓

Analogs

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Popular Name: 5-(3-pyridyl)-4-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-thiol 5-(3-pyridyl)-4-(3,3,3-trifluoro…

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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) 2.41 6.89 -41.97 0 4 -1 44 273.263 4 ↓
Mid Mid (pH 6-8) 1.69 6.75 -10.44 1 4 0 47 274.271 4 ↓

Analogs

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Popular Name: N-methyl-2-[3-(3-pyridyl)-5-sulfanyl-1,2,4-triazol-4-yl]acetamide N-methyl-2-[3-(3-pyridyl)-5-sulf…

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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 3.5 -55.66 1 6 -1 73 248.291 3 ↓
Mid Mid (pH 6-8) -0.40 3.38 -18.45 2 6 0 76 249.299 3 ↓

Analogs

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Popular Name: N,N-dimethyl-2-[3-(3-pyridyl)-5-sulfanyl-1,2,4-triazol-4-yl]acetamide N,N-dimethyl-2-[3-(3-pyridyl)-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) 0.13 5.41 -56.64 0 6 -1 64 262.318 3 ↓
Mid Mid (pH 6-8) -0.60 5.31 -18.49 1 6 0 67 263.326 3 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.44 6.08 -53.14 0 6 -1 70 263.302 4 ↓
Lo Low (pH 4.5-6) 0.72 5.96 -16.88 1 6 0 73 264.31 4 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.44 6.09 -53.15 0 6 -1 70 263.302 4 ↓
Lo Low (pH 4.5-6) 0.72 5.97 -14.88 1 6 0 73 264.31 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) 1.82 7.01 -53.32 0 6 -1 70 277.329 5 ↓
Mid Mid (pH 6-8) 1.09 6.9 -14.49 1 6 0 73 278.337 5 ↓

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) 1.82 7.01 -53.37 0 6 -1 70 277.329 5 ↓
Mid Mid (pH 6-8) 1.09 6.89 -16.57 1 6 0 73 278.337 5 ↓

Analogs

9304602
9304602
10312614
10312614

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Popular Name: 4-[(2S)-3-methoxy-2-methyl-propyl]-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-[(2S)-3-methoxy-2-methyl-propy…

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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 5.8 -46.74 0 5 -1 53 263.346 5 ↓
Mid Mid (pH 6-8) 1.22 5.76 -12.13 1 5 0 56 264.354 5 ↓

Analogs

9304602
9304602
10312614
10312614

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Popular Name: 4-[(2R)-3-methoxy-2-methyl-propyl]-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-[(2R)-3-methoxy-2-methyl-propy…

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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 6.1 -45.29 0 5 -1 53 263.346 5 ↓
Mid Mid (pH 6-8) 1.22 5.67 -10.75 1 5 0 56 264.354 5 ↓

Analogs

8829912
8829912

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Popular Name: 4-[4-(dimethylamino)butyl]-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-[4-(dimethylamino)butyl]-5-(3-…

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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) 1.79 8.63 -67.83 1 5 0 48 277.397 6 ↓
Mid Mid (pH 6-8) 1.06 8.49 -51.07 2 5 1 51 278.405 6 ↓

Analogs

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Popular Name: 4-[4-[isopropyl(methyl)amino]butyl]-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-[4-[isopropyl(methyl)amino]but…

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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) 2.46 9.81 -66.01 1 5 0 48 305.451 7 ↓
Mid Mid (pH 6-8) 1.74 9.69 -49.97 2 5 1 51 306.459 7 ↓

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) 1.42 7.45 -44.85 0 6 -1 70 277.329 6 ↓
Mid Mid (pH 6-8) 0.69 7.33 -11.65 1 6 0 73 278.337 6 ↓

Analogs

17791207
17791207

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Popular Name: 4-[(1R)-2-(diethylamino)-1-methyl-ethyl]-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-[(1R)-2-(diethylamino)-1-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) 2.36 8.75 -49.37 1 5 0 48 291.424 6 ↓
Hi High (pH 8-9.5) 2.36 6.67 -43.77 0 5 -1 47 290.416 6 ↓
Lo Low (pH 4.5-6) 1.64 7.85 -39.79 2 5 1 51 292.432 6 ↓

Analogs

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Popular Name: 4-[(1S)-2-(diethylamino)-1-methyl-ethyl]-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-[(1S)-2-(diethylamino)-1-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) 2.36 8.48 -32.52 1 5 0 48 291.424 6 ↓
Hi High (pH 8-9.5) 2.36 6.91 -45.23 0 5 -1 47 290.416 6 ↓
Lo Low (pH 4.5-6) 1.64 8.36 -37.74 2 5 1 51 292.432 6 ↓

Analogs

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Popular Name: 4-[2-(diisopropylamino)ethyl]-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-[2-(diisopropylamino)ethyl]-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) 2.59 9 -53.59 1 5 0 48 305.451 6 ↓
Hi High (pH 8-9.5) 2.59 7.08 -46.68 0 5 -1 47 304.443 6 ↓
Lo Low (pH 4.5-6) 1.87 8.69 -37.37 2 5 1 51 306.459 6 ↓

Analogs

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Popular Name: 4-[3-(diethylamino)propyl]-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-[3-(diethylamino)propyl]-5-(3-…

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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) 2.27 9.18 -63.11 1 5 0 48 291.424 7 ↓
Mid Mid (pH 6-8) 1.54 9.11 -50.24 2 5 1 51 292.432 7 ↓

Analogs

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Popular Name: 4-[(1S)-1-(dimethylaminomethyl)-3-methyl-butyl]-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-[(1S)-1-(dimethylaminomethyl)-…

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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) 2.89 8.61 -30.12 1 5 0 48 305.451 6 ↓
Hi High (pH 8-9.5) 2.89 6.93 -47.37 0 5 -1 47 304.443 6 ↓
Lo Low (pH 4.5-6) 2.16 9.09 -40.22 2 5 1 51 306.459 6 ↓

Analogs

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Popular Name: 4-[(1R)-1-(dimethylaminomethyl)-3-methyl-butyl]-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-[(1R)-1-(dimethylaminomethyl)-…

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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) 2.89 9.47 -42.8 1 5 0 48 305.451 6 ↓
Hi High (pH 8-9.5) 2.89 6.02 -41.99 0 5 -1 47 304.443 6 ↓
Lo Low (pH 4.5-6) 2.16 8.97 -39.87 2 5 1 51 306.459 6 ↓

Analogs

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Popular Name: 4-[(1S)-3-(dimethylamino)-1-methyl-propyl]-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-[(1S)-3-(dimethylamino)-1-meth…

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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) 1.88 8.02 -56.31 1 5 0 48 277.397 5 ↓
Mid Mid (pH 6-8) 1.15 8.19 -40.57 2 5 1 51 278.405 5 ↓

Analogs

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Popular Name: 4-[(1R)-3-(dimethylamino)-1-methyl-propyl]-5-(3-pyridyl)-1,2,4-triazole-3-thiol 4-[(1R)-3-(dimethylamino)-1-meth…

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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) 1.88 8.01 -56.39 1 5 0 48 277.397 5 ↓
Mid Mid (pH 6-8) 1.15 8.19 -40.49 2 5 1 51 278.405 5 ↓

Parameters Provided:

ring.id = 132687
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 = 132687 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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