5-amino-2-phenyl-2H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 76595
• Molecular Formular: C9H9N5O
• Molecular Mass: 203.20066
• Monoisotopic Mass: 203.08070993
• SMILES: n1(c2ccccc2)nc(c(n1)C(=O)N)N
• Canonical SMILES: NC(=O)c1nn(nc1N)c1ccccc1
• InChI: InChI=1S/C9H9N5O/c10-8-7(9(11)15)12-14(13-8)6-4-2-1-3-5-6/h1-5H,(H2,10,13)(H2,11,15)
• InChIKey: LLMDNAOXHXCIOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-phenyl-2H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 5-amino-2-phenyl-1,2,3-triazole-4-carboxamide
• Synonyms: 4-Amino-5-carbamoyl-2-phenyl-2H-1,2,3-triazole; (4-Amino-5-carbamoyl-2H-1,2,3-triazol-2-yl)benzene; 5-Amino-2-phenyl-2H-1,2,3-triazole-4-carboxamide

Database IDs

• CAS Number: 103752-72-3
• MDL Number: MFCD02218166
• PubChem SID: 162041499
• PubChem CID: 608927

CALCULATED PROPERTIES

• Acid pKa: 10.507509
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8185952
• LogD (pH = 7.4): 0.8182855
• Log P: 0.8186
• Molar Refractivity: 67.3879 cm^3
• Polarizability: 20.507296 Å^3
• Polar Surface Area: 99.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant