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

• ChemBase ID: 257020
• Molecular Formular: C3H5N5O
• Molecular Mass: 127.1047
• Monoisotopic Mass: 127.04940981
• SMILES: c1([nH]c(nn1)N)C(=O)N
• Canonical SMILES: NC(=O)c1nnc([nH]1)N
• InChI: InChI=1S/C3H5N5O/c4-1(9)2-6-3(5)8-7-2/h(H2,4,9)(H3,5,6,7,8)
• InChIKey: AFRNYWNYLIOMPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4H-1,2,4-triazole-3-carboxamide; 3-amino-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: 5-amino-4H-1,2,4-triazole-3-carboxamide; 5-amino-2H-1,2,4-triazole-3-carboxamide
• Synonyms: 5-amino-4H-1,2,4-triazole-3-carboxamide; 3-amino-1H-1,2,4-triazole-5-carboxamide

Database IDs

• CAS Number: 60016-63-9
• MDL Number: MFCD09945196; MFCD11817852
• PubChem SID: 164312930
• PubChem CID: 18707494

CALCULATED PROPERTIES

• Acid pKa: 7.848447
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.332158
• LogD (pH = 7.4): -1.4109904
• Log P: -1.3310446
• Molar Refractivity: 32.1215 cm^3
• Polarizability: 10.44279 Å^3
• Polar Surface Area: 110.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.196

Product Information

• Purity: 95%