4-(2-benzoyl-4-chlorophenyl)-3-methyl-4H-1,2,4-triazole

• ChemBase ID: 164462
• Molecular Formular: C16H12ClN3O
• Molecular Mass: 297.73898
• Monoisotopic Mass: 297.0668897
• SMILES: c1cc(cc(c1n1c(nnc1)C)C(=O)c1ccccc1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)c1ccccc1)n1cnnc1C
• InChI: InChI=1S/C16H12ClN3O/c1-11-19-18-10-20(11)15-8-7-13(17)9-14(15)16(21)12-5-3-2-4-6-12/h2-10H,1H3
• InChIKey: VUIFLGOWWHHEKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-benzoyl-4-chlorophenyl)-3-methyl-4H-1,2,4-triazole
• IUPAC Traditional name: 4-(2-benzoyl-4-chlorophenyl)-3-methyl-1,2,4-triazole
• Synonyms: [5-Chloro-2-(3-methyl-4H-1,2,4-triazol-4-yl)phenyl]phenylmethanone; 5-Chloro-2-(3-methyl-4H-1,2,4-triazol-4-yl)benzophenone

Database IDs

• CAS Number: 36916-19-5
• PubChem SID: 162258597
• PubChem CID: 12246016

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9630114
• LogD (pH = 7.4): 1.9635925
• Log P: 1.9636
• Molar Refractivity: 94.0436 cm^3
• Polarizability: 31.802628 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C369550

An impurity of Alprazolam (A575650).

REFERENCES

• Cho, M., et al.: J. Med. Chem., 29, 1346 (1986)
• Hall, M., et al.: J. Anal. Toxicol., 19, 511 (1986)
• Nudelman, N., et al.: J. Pharm. Sci., 84, 998 (1986)
• Yuan, R., et al.: J. Clin. Pharmacol., 39, 1109 (1986)