[4-(2-benzoyl-4-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-yl]methanol

• ChemBase ID: 170861
• Molecular Formular: C17H14ClN3O2
• Molecular Mass: 327.76496
• Monoisotopic Mass: 327.07745438
• SMILES: c1cc(cc(c1n1c(nnc1C)CO)C(=O)c1ccccc1)Cl
• Canonical SMILES: OCc1nnc(n1c1ccc(cc1C(=O)c1ccccc1)Cl)C
• InChI: InChI=1S/C17H14ClN3O2/c1-11-19-20-16(10-22)21(11)15-8-7-13(18)9-14(15)17(23)12-5-3-2-4-6-12/h2-9,22H,10H2,1H3
• InChIKey: UZEKJKOIIZBJFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-benzoyl-4-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-yl]methanol
• IUPAC Traditional name: [4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanol
• Synonyms: [5-Chloro-2-[3-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-4-yl]phenyl]phenylmethanone; 2-[3-(Hydroxymethyl)-5-methyl-4-triazolyl]-5-chlorobenzophenone

Database IDs

• CAS Number: 38150-27-5
• PubChem SID: 164226771
• PubChem CID: 170010

CALCULATED PROPERTIES

• Acid pKa: 13.801037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3905975
• LogD (pH = 7.4): 1.3907973
• Log P: 1.3908
• Molar Refractivity: 100.1865 cm^3
• Polarizability: 34.26619 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 118-120°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - H947950

An impurity of Alprazolam (A575650).

REFERENCES

• Nudelman, N., et al.: J. Pharm. Sci., 91, 1274 (2002)
• Marin, A., et al.: Anal. Chem., 77, 471 (2002)