3-(4H-1,2,4-triazol-4-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 178891
• Molecular Formular: C6H6N6O
• Molecular Mass: 178.15144
• Monoisotopic Mass: 178.06030884
• SMILES: c1(c(c[nH]n1)C(=O)N)n1cnnc1
• Canonical SMILES: NC(=O)c1c[nH]nc1n1cnnc1
• InChI: InChI=1S/C6H6N6O/c7-5(13)4-1-8-11-6(4)12-2-9-10-3-12/h1-3H,(H2,7,13)(H,8,11)
• InChIKey: LMEGOYJADZSMBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4H-1,2,4-triazol-4-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-(1,2,4-triazol-4-yl)-1H-pyrazole-4-carboxamide
• Synonyms: Allopurinol Impurity C; 3-(4H-1,2,4-Triazol-4-yl)-1H-pyrazole-4-carboxamide

Database IDs

• PubChem SID: 164234801
• PubChem CID: 53396993

CALCULATED PROPERTIES

• Acid pKa: 12.379512
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3817167
• LogD (pH = 7.4): -2.3815072
• Log P: -2.3815
• Molar Refractivity: 57.3019 cm^3
• Polarizability: 15.668412 Å^3
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T767570

An impurity of Allopurinol (A547300).