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

• ChemBase ID: 82164
• Molecular Formular: C2H4N6O
• Molecular Mass: 128.09276
• Monoisotopic Mass: 128.04465878
• SMILES: n1(c(nnn1)N)C(=O)N
• Canonical SMILES: NC(=O)n1nnnc1N
• InChI: InChI=1S/C2H4N6O/c3-1-5-6-7-8(1)2(4)9/h(H2,4,9)(H2,3,5,7)
• InChIKey: DMYMILXGBODDII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01312666
• PubChem SID: 162069283
• PubChem CID: 2778180

CALCULATED PROPERTIES

• Acid pKa: 13.163762
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2793767
• LogD (pH = 7.4): -1.2793773
• Log P: -1.2793767
• Molar Refractivity: 30.4393 cm^3
• Polarizability: 9.865511 Å^3
• Polar Surface Area: 112.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true