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

• ChemBase ID: 159743
• Molecular Formular: C17H15ClN4O
• Molecular Mass: 326.7802
• Monoisotopic Mass: 326.0934388
• SMILES: c1(c(C(=O)c2ccccc2)cc(cc1)Cl)n1c(CN)nnc1C
• Canonical SMILES: NCc1nnc(n1c1ccc(cc1C(=O)c1ccccc1)Cl)C
• InChI: InChI=1S/C17H15ClN4O/c1-11-20-21-16(10-19)22(11)15-8-7-13(18)9-14(15)17(23)12-5-3-2-4-6-12/h2-9H,10,19H2,1H3
• InChIKey: WWADXOXMCNJJKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-benzoyl-4-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-yl]methanamine
• IUPAC Traditional name: [4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanamine
• Synonyms: [2-[3-(Aminomethyl)-5-methyl-4H-1,2,4-triazol-4-yl]-5-chlorophenyl]phenylmethanoneMonohydrochloride; Alprazolam Aminomethyl Ketone Hydrochloride

Database IDs

• CAS Number: 69505-70-0
• PubChem SID: 162253878
• PubChem CID: 15567865

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.85996354
• LogD (pH = 7.4): 0.8496763
• Log P: 1.3433
• Molar Refractivity: 101.844 cm^3
• Polarizability: 35.169083 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A575665

Alprazolam (A575650) impurity.

REFERENCES

• Hirai, K., et al.: J. Med. Chem., 24, 20 (1981)