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

• ChemBase ID: 100297
• Molecular Formular: C18H16ClF2N5O3
• Molecular Mass: 423.8011464
• Monoisotopic Mass: 423.09097352
• SMILES: n1nc(c(n1Cc1ccc(cc1)OC)N)C(=O)Nc1ccc(cc1)OC(Cl)(F)F
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1N)C(=O)Nc1ccc(cc1)OC(Cl)(F)F
• InChI: InChI=1S/C18H16ClF2N5O3/c1-28-13-6-2-11(3-7-13)10-26-16(22)15(24-25-26)17(27)23-12-4-8-14(9-5-12)29-18(19,20)21/h2-9H,10,22H2,1H3,(H,23,27)
• InChIKey: XZAUSCSKEWIIBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03410220
• PubChem SID: 162086666
• PubChem CID: 1263590

CALCULATED PROPERTIES

• Acid pKa: 10.236215
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.6938233
• LogD (pH = 7.4): 4.6932316
• Log P: 4.693833
• Molar Refractivity: 106.5797 cm^3
• Polarizability: 37.924206 Å^3
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant