4-(2-benzoyl-4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-carbaldehyde

• ChemBase ID: 160954
• Molecular Formular: C17H12ClN3O2
• Molecular Mass: 325.74908
• Monoisotopic Mass: 325.06180432
• SMILES: c1cc(cc(c1n1c(nnc1C)C=O)C(=O)c1ccccc1)Cl
• Canonical SMILES: O=Cc1nnc(n1c1ccc(cc1C(=O)c1ccccc1)Cl)C
• InChI: InChI=1S/C17H12ClN3O2/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/h2-10H,1H3
• InChIKey: XCXMEYSBBHIZEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-benzoyl-4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-carbaldehyde
• IUPAC Traditional name: 4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbaldehyde
• Synonyms: 5-Chloro-2-(3-formyl-5-methyl-4H-1,2,4-triazol-4-yl)benzophenone; 4-(2-Benzoyl-4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-carboxaldehyde

Database IDs

• CAS Number: 36916-20-8
• PubChem SID: 162255089
• PubChem CID: 12611940

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5090399
• LogD (pH = 7.4): 2.5090992
• Log P: 2.5091
• Molar Refractivity: 100.0916 cm^3
• Polarizability: 33.716663 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Off-white solid

DETAILS

Toronto Research Chemicals - B208135

Intermediate in the preparation of Alprazolam impurities.

REFERENCES

• Hester, J., et al.: J. Med. Chem., 23, 643 (1980)