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

• ChemBase ID: 116673
• Molecular Formular: C3H5N5O
• Molecular Mass: 127.1047
• Monoisotopic Mass: 127.04940981
• SMILES: c1(c([nH]nn1)N)C(=O)N
• Canonical SMILES: NC(=O)c1nn[nH]c1N
• InChI: InChI=1S/C3H5N5O/c4-2-1(3(5)9)6-8-7-2/h(H2,5,9)(H3,4,6,7,8)
• InChIKey: MNKBSXULTGYFFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986808
• PubChem SID: 162101641
• PubChem CID: 225431

CALCULATED PROPERTIES

• Acid pKa: 6.191278
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0349098
• LogD (pH = 7.4): -2.046689
• Log P: -0.95659035
• Molar Refractivity: 30.7625 cm^3
• Polarizability: 10.447336 Å^3
• Polar Surface Area: 110.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.519

Product Information

• Purity: 95+%