5-amino-1-{[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 126418
• Molecular Formular: C17H12Cl3N5O2
• Molecular Mass: 424.66848
• Monoisotopic Mass: 423.00565769
• SMILES: c1cc(ccc1C(=O)c1c(cc(cc1Cl)Cn1c(c(nn1)C(=O)N)N)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)c1c(Cl)cc(cc1Cl)Cn1nnc(c1N)C(=O)N
• InChI: InChI=1S/C17H12Cl3N5O2/c18-10-3-1-9(2-4-10)15(26)13-11(19)5-8(6-12(13)20)7-25-16(21)14(17(22)27)23-24-25/h1-6H,7,21H2,(H2,22,27)
• InChIKey: WNRZHQBJSXRYJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-{[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: carboxyamidotriazole
• Synonyms: Carboxyamidotriazole

Database IDs

• CAS Number: 99519-84-3
• PubChem SID: 162220752
• PubChem CID: 108144
• Chemspider ID: 97232
• Wikipedia Title: Carboxyamidotriazole

CALCULATED PROPERTIES

• Acid pKa: 13.134455
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.1630435
• LogD (pH = 7.4): 4.1630464
• Log P: 4.163046
• Molar Refractivity: 115.581 cm^3
• Polarizability: 39.05288 Å^3
• Polar Surface Area: 116.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true