5-amino-N-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 76687
• Molecular Formular: C17H16ClN5O2
• Molecular Mass: 357.79424
• Monoisotopic Mass: 357.09925246
• SMILES: n1nc(c(n1Cc1ccc(cc1)OC)N)C(=O)Nc1ccc(cc1)Cl
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1N)C(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C17H16ClN5O2/c1-25-14-8-2-11(3-9-14)10-23-16(19)15(21-22-23)17(24)20-13-6-4-12(18)5-7-13/h2-9H,10,19H2,1H3,(H,20,24)
• InChIKey: SACDNVJVAZYOCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 5-amino-N-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 5-Amino-N-(4-chlorophenyl)-1-(4-methoxybenzyl)-1H-1,2,3-triazole-4-carboxamide

Database IDs

• MDL Number: MFCD03766238
• PubChem SID: 162041591
• PubChem CID: 1205121

CALCULATED PROPERTIES

• Acid pKa: 10.182054
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.579166
• LogD (pH = 7.4): 3.5784957
• Log P: 3.5791767
• Molar Refractivity: 108.3142 cm^3
• Polarizability: 35.79033 Å^3
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant