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

• ChemBase ID: 76612
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 323.13822481
• SMILES: n1nc(c(n1Cc1ccccc1OC)N)C(=O)Nc1ccccc1
• Canonical SMILES: COc1ccccc1Cn1nnc(c1N)C(=O)Nc1ccccc1
• InChI: InChI=1S/C17H17N5O2/c1-24-14-10-6-5-7-12(14)11-22-16(18)15(20-21-22)17(23)19-13-8-3-2-4-9-13/h2-10H,11,18H2,1H3,(H,19,23)
• InChIKey: PODGBDCABKSBAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03990493
• PubChem SID: 162041516
• PubChem CID: 1382045

CALCULATED PROPERTIES

• Acid pKa: 10.604603
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9751267
• LogD (pH = 7.4): 2.9748745
• Log P: 2.975132
• Molar Refractivity: 103.5094 cm^3
• Polarizability: 33.896652 Å^3
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant