3-(3-amino-1H-1,2,4-triazol-5-yl)propanamide

• ChemBase ID: 124923
• Molecular Formular: C5H9N5O
• Molecular Mass: 155.15786
• Monoisotopic Mass: 155.08070993
• SMILES: n1c(n[nH]c1CCC(=O)N)N
• Canonical SMILES: NC(=O)CCc1[nH]nc(n1)N
• InChI: InChI=1S/C5H9N5O/c6-3(11)1-2-4-8-5(7)10-9-4/h1-2H2,(H2,6,11)(H3,7,8,9,10)
• InChIKey: ZVQSRUUGFCBKJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-amino-1H-1,2,4-triazol-5-yl)propanamide
• IUPAC Traditional name: 3-(5-amino-2H-1,2,4-triazol-3-yl)propanamide
• Synonyms: 3-(3-amino-1H-1,2,4-triazol-5-yl)propanamide

Database IDs

• PubChem SID: 162219276
• PubChem CID: 52897358

CALCULATED PROPERTIES

• Acid pKa: 12.732768
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4184027
• LogD (pH = 7.4): -1.4182489
• Log P: -1.418245
• Molar Refractivity: 40.7221 cm^3
• Polarizability: 14.23428 Å^3
• Polar Surface Area: 110.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true