UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-(5-chlorobenzotriazol-1-yl)-N,N-diethyl-pentan-1-amine 4-(5-chlorobenzotriazol-1-yl)-N,…

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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) 3.70 2.37 -44.41 1 4 1 35 295.838 7 ↓

Analogs

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Popular Name: benzotriazol-1-yl-(5-bromo-2-hydroxy-phenyl)-methanone benzotriazol-1-yl-(5-bromo-2-hyd…

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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) 3.55 -0.57 -10.62 1 5 0 68 318.13 1 ↓

Analogs

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Popular Name: benzotriazol-1-yl-(2,4-dihydroxyphenyl)-methanone benzotriazol-1-yl-(2,4-dihydroxy…

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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 -1.76 -11.69 2 6 0 88 255.233 1 ↓

Analogs

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Popular Name: (1S)-1-[4-(benzotriazol-1-yl)-3-chloro-phenyl]-N-methyl-ethanamine (1S)-1-[4-(benzotriazol-1-yl)-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) 3.57 7.49 -56.14 2 4 1 47 287.774 3 ↓
Hi High (pH 8-9.5) 3.57 6.31 -10.05 1 4 0 43 286.766 3 ↓

Analogs

6747559
6747559
2801378
2801378
183719
183719

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Popular Name: benzotriazol-1-yl-(3-hydroxyphenyl)-methanone benzotriazol-1-yl-(3-hydroxyphen…

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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) 2.33 -0.56 -11.06 1 5 0 68 239.234 1 ↓

Analogs

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Popular Name: N'-(2-benzotriazol-1-ylacetyl)-4-bromo-benzohydrazide N'-(2-benzotriazol-1-ylacetyl)-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) 2.06 -3.11 -17.46 2 7 0 88 374.198 4 ↓

Analogs

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Popular Name: (1R)-1-[4-(benzotriazol-1-yl)-3-chloro-phenyl]-N-methyl-ethanamine (1R)-1-[4-(benzotriazol-1-yl)-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) 3.57 7.49 -54.89 2 4 1 47 287.774 3 ↓
Hi High (pH 8-9.5) 3.57 6.32 -11.04 1 4 0 43 286.766 3 ↓

Analogs

5778263
5778263

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Popular Name: 4-(3-benzotriazol-1-yl-2-hydroxy-propoxy)benzoic 4-(3-benzotriazol-1-yl-2-hydroxy…

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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 -1.92 -59.84 1 7 -1 100 312.305 6 ↓

Analogs

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Popular Name: (1S)-1-[4-(benzotriazol-1-yl)-3-chloro-phenyl]-N-ethyl-ethanamine (1S)-1-[4-(benzotriazol-1-yl)-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) 3.94 8.34 -54.67 2 4 1 47 301.801 4 ↓
Hi High (pH 8-9.5) 3.94 7.24 -10.43 1 4 0 43 300.793 4 ↓

Analogs

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Popular Name: (1R)-1-[4-(benzotriazol-1-yl)-3-chloro-phenyl]-N-ethyl-ethanamine (1R)-1-[4-(benzotriazol-1-yl)-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) 3.94 8.33 -53.52 2 4 1 47 301.801 4 ↓
Hi High (pH 8-9.5) 3.94 7.23 -9.67 1 4 0 43 300.793 4 ↓

Analogs

5778242
5778242

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Popular Name: 4-(3-benzotriazol-1-yl-2-hydroxy-propoxy)benzoic 4-(3-benzotriazol-1-yl-2-hydroxy…

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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 -1.91 -59.84 1 7 -1 100 312.305 6 ↓

Analogs

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Popular Name: (1S)-1-[4-(benzotriazol-1-yl)-3-chloro-phenyl]ethanamine (1S)-1-[4-(benzotriazol-1-yl)-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) 1.31 5.72 -62.19 3 4 1 58 273.747 2 ↓
Hi High (pH 8-9.5) 1.31 5.39 -11.14 2 4 0 57 272.739 2 ↓

Analogs

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Popular Name: 1-(thiadiazol-4-ylmethyl)benzotriazole 1-(thiadiazol-4-ylmethyl)benzotr…

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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) 1.78 0.02 -13.48 0 5 0 56 217.257 2 ↓

Analogs

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Popular Name: 1-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzotriazole 1-[[5-(4-bromophenyl)-1,3,4-oxad…

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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) 3.18 -2.06 -12.1 0 6 0 69 356.183 3 ↓

Analogs

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Popular Name: (1R)-1-[4-(benzotriazol-1-yl)-3-chloro-phenyl]ethanamine (1R)-1-[4-(benzotriazol-1-yl)-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) 1.31 5.71 -60.86 3 4 1 58 273.747 2 ↓
Hi High (pH 8-9.5) 1.31 5.42 -10.16 2 4 0 57 272.739 2 ↓

Analogs

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Popular Name: 1-(2-chlorophenyl)sulfonylbenzotriazole 1-(2-chlorophenyl)sulfonylbenzot…

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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 -2.43 -15.21 0 5 0 64 293.735 2 ↓

Analogs

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Popular Name: (1S)-1-[4-(benzotriazol-1-yl)-3-bromo-phenyl]-N-methyl-ethanamine (1S)-1-[4-(benzotriazol-1-yl)-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) 3.70 7.61 -55.87 2 4 1 47 332.225 3 ↓
Hi High (pH 8-9.5) 3.70 6.43 -9.72 1 4 0 43 331.217 3 ↓

Analogs

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Popular Name: 1-[4-(2-furyl)thiadiazol-5-yl]benzotriazole 1-[4-(2-furyl)thiadiazol-5-yl]be…

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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 1.31 -12.05 0 6 0 69 269.289 2 ↓

Analogs

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Popular Name: 1-[4-(2-thienyl)thiadiazol-5-yl]benzotriazole 1-[4-(2-thienyl)thiadiazol-5-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) 3.23 0.18 -10.82 0 5 0 56 285.357 2 ↓

Analogs

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Popular Name: (1R)-1-[4-(benzotriazol-1-yl)-3-bromo-phenyl]-N-methyl-ethanamine (1R)-1-[4-(benzotriazol-1-yl)-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) 3.70 7.61 -54.55 2 4 1 47 332.225 3 ↓
Hi High (pH 8-9.5) 3.70 6.43 -10.66 1 4 0 43 331.217 3 ↓

Analogs

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Popular Name: 1-(1-oxido-2-pyridyl)benzotriazole 1-(1-oxido-2-pyridyl)benzotriazole

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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 1.55 -33.83 0 5 0 56 212.212 1 ↓

Analogs

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Popular Name: (1S)-1-[4-(benzotriazol-1-yl)-3-bromo-phenyl]-N-ethyl-ethanamine (1S)-1-[4-(benzotriazol-1-yl)-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) 4.07 8.46 -54.32 2 4 1 47 346.252 4 ↓
Hi High (pH 8-9.5) 4.07 7.36 -10.08 1 4 0 43 345.244 4 ↓

Analogs

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Popular Name: (1R)-1-[4-(benzotriazol-1-yl)-3-bromo-phenyl]-N-ethyl-ethanamine (1R)-1-[4-(benzotriazol-1-yl)-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) 4.07 8.44 -53.13 2 4 1 47 346.252 4 ↓
Hi High (pH 8-9.5) 4.07 7.34 -9.31 1 4 0 43 345.244 4 ↓

Analogs

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Popular Name: (1S)-1-[4-(benzotriazol-1-yl)-3-bromo-phenyl]ethanamine (1S)-1-[4-(benzotriazol-1-yl)-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) 1.44 5.84 -61.93 3 4 1 58 318.198 2 ↓
Hi High (pH 8-9.5) 1.44 5.51 -10.76 2 4 0 57 317.19 2 ↓

Analogs

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Popular Name: (1R)-1-[4-(benzotriazol-1-yl)-3-bromo-phenyl]ethanamine (1R)-1-[4-(benzotriazol-1-yl)-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) 1.44 5.83 -60.56 3 4 1 58 318.198 2 ↓
Hi High (pH 8-9.5) 1.44 5.53 -9.75 2 4 0 57 317.19 2 ↓

Analogs

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Popular Name: 1-[[1-(p-tolylsulfonyl)-4-piperidyl]oxy]benzotriazole 1-[[1-(p-tolylsulfonyl)-4-piperi…

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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 -2.84 -13.76 0 7 0 77 372.45 4 ↓

Analogs

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Popular Name: N-[2-(5-bromo-2-thienyl)ethyl]-1-ethyl-benzotriazole-5-carboxamide N-[2-(5-bromo-2-thienyl)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) 3.54 6.57 -18.33 1 5 0 60 379.283 5 ↓

Analogs

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Popular Name: 2-[4-(2-benzotriazol-1-ylethylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile 2-[4-(2-benzotriazol-1-ylethylsu…

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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) 1.27 3.36 -24.99 0 10 0 129 460.541 6 ↓

Analogs

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Popular Name: (3-isopropyl-1,2,4-oxadiazol-5-yl)methyl (3-isopropyl-1,2,4-oxadiazol-5-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) 3.85 8.12 -15.2 0 8 0 96 377.404 7 ↓

Analogs

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Popular Name: diethylamino diethylamino

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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) 3.23 10.9 -19.28 0 8 0 78 378.436 8 ↓
Mid Mid (pH 6-8) 3.23 11.29 -44.89 1 8 1 79 379.444 8 ↓

Analogs

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Popular Name: 5-fluoro-1-(4-piperidyl)benzotriazole 5-fluoro-1-(4-piperidyl)benzotri…

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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 4.18 -52.84 2 4 1 47 221.259 1 ↓

Analogs

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Popular Name: 1-[(2-methylpyrimidin-4-yl)methyl]benzotriazole-5-carboxylic 1-[(2-methylpyrimidin-4-yl)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) 1.24 5.34 -54.59 0 7 -1 97 268.256 3 ↓

Analogs

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Popular Name: 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzotriazole-5-carboxylic 1-[(3-methyl-1,2,4-oxadiazol-5-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) 0.92 2.85 -50.97 0 8 -1 110 258.217 3 ↓

Analogs

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Popular Name: 1-[(3-methylisoxazol-5-yl)methyl]benzotriazole-5-carboxylic 1-[(3-methylisoxazol-5-yl)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) 1.78 5.13 -53.38 0 7 -1 97 257.229 3 ↓

Analogs

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Popular Name: 1-[3-(dimethylamino)-3-oxo-propyl]benzotriazole-5-carboxylic 1-[3-(dimethylamino)-3-oxo-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) 0.42 4.6 -49.21 0 7 -1 91 261.261 4 ↓

Analogs

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Popular Name: 1-[(2S)-2-(1-piperidyl)propyl]benzotriazole-5-carboxylic 1-[(2S)-2-(1-piperidyl)propyl]be…

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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) 2.51 8.17 -74.47 1 6 0 75 288.351 4 ↓

Analogs

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Popular Name: 1-[(2R)-2-(1-piperidyl)propyl]benzotriazole-5-carboxylic 1-[(2R)-2-(1-piperidyl)propyl]be…

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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) 2.51 8.09 -66.45 1 6 0 75 288.351 4 ↓

Analogs

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Popular Name: 1-[(4-ethylcyclohexyl)methyl]benzotriazole-5-carboxylic 1-[(4-ethylcyclohexyl)methyl]ben…

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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) 3.99 9.02 -48.29 0 5 -1 71 286.355 4 ↓

Analogs

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Popular Name: 1-[3-[[(1R)-1-methylpropyl]amino]-3-oxo-propyl]benzotriazole-5-carboxylic 1-[3-[[(1R)-1-methylpropyl]amino…

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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 5.26 -48.92 1 7 -1 100 289.315 6 ↓

Analogs

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Popular Name: 1-[3-[[(1S)-1-methylpropyl]amino]-3-oxo-propyl]benzotriazole-5-carboxylic 1-[3-[[(1S)-1-methylpropyl]amino…

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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 5.27 -48.95 1 7 -1 100 289.315 6 ↓

Analogs

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Popular Name: 1-[3-(methylamino)-3-oxo-propyl]benzotriazole-5-carboxylic 1-[3-(methylamino)-3-oxo-propyl]…

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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) 0.62 2.67 -49.7 1 7 -1 100 247.234 4 ↓

Analogs

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Popular Name: benzotriazol-1-ylmethyl benzotriazol-1-ylmethyl

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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) 1.99 4.56 -15.8 2 7 0 81 303.347 4 ↓
Hi High (pH 8-9.5) 1.23 3.48 -37.58 1 7 -1 87 302.339 3 ↓

Analogs

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Popular Name: (3-methylbenzotriazol-5-yl)methyl (3-methylbenzotriazol-5-yl)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) 1.94 5.7 -16.92 2 7 0 81 317.374 4 ↓
Hi High (pH 8-9.5) 1.19 4.62 -36.98 1 7 -1 87 316.366 3 ↓

Analogs

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Popular Name: 5-(benzotriazole-1-carbonyl)-2-chloro-N,N-diethyl-benzenesulfonamide 5-(benzotriazole-1-carbonyl)-2-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) 3.50 -1.93 -13.1 0 7 0 85 392.868 5 ↓

Analogs

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Popular Name: (1S)-1-[2-(benzotriazol-1-yl)-6-fluoro-phenyl]ethanol (1S)-1-[2-(benzotriazol-1-yl)-6-…

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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) 2.47 4.74 -12.1 1 4 0 51 257.268 2 ↓

Analogs

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Popular Name: (1R)-1-[2-(benzotriazol-1-yl)-6-fluoro-phenyl]ethanol (1R)-1-[2-(benzotriazol-1-yl)-6-…

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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) 2.47 4.75 -12.13 1 4 0 51 257.268 2 ↓

Analogs

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Popular Name: (1S)-1-[4-(benzotriazol-1-yl)phenyl]ethanol (1S)-1-[4-(benzotriazol-1-yl)phe…

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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) 2.19 4.46 -12.16 1 4 0 51 239.278 2 ↓

Analogs

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Popular Name: (1R)-1-[4-(benzotriazol-1-yl)phenyl]ethanol (1R)-1-[4-(benzotriazol-1-yl)phe…

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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) 2.19 4.41 -12.31 1 4 0 51 239.278 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[4-(benzotriazol-1-yl)-3-fluoro-phenyl]ethanol (1S)-1-[4-(benzotriazol-1-yl)-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) 2.50 4.66 -13.14 1 4 0 51 257.268 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-(benzotriazol-1-yl)-3-fluoro-phenyl]ethanol (1R)-1-[4-(benzotriazol-1-yl)-3-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.50 4.61 -13.59 1 4 0 51 257.268 2 ↓

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 = 1472 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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