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

• ChemBase ID: 60302
• Molecular Formular: C6H9N5O
• Molecular Mass: 167.16856
• Monoisotopic Mass: 167.08070993
• SMILES: c1(nc([nH]n1)N)C(=O)NC1CC1
• Canonical SMILES: O=C(c1n[nH]c(n1)N)NC1CC1
• InChI: InChI=1S/C6H9N5O/c7-6-9-4(10-11-6)5(12)8-3-1-2-3/h3H,1-2H2,(H,8,12)(H3,7,9,10,11)
• InChIKey: JQLPBNDUSPMBCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17221103
• PubChem SID: 162026043
• PubChem CID: 52385458

CALCULATED PROPERTIES

• Acid pKa: 6.867018
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.3256927
• LogD (pH = 7.4): -0.9127253
• Log P: -0.30789685
• Molar Refractivity: 43.9404 cm^3
• Polarizability: 15.164785 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false