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

• ChemBase ID: 124970
• Molecular Formular: C4H7N5O
• Molecular Mass: 141.13128
• Monoisotopic Mass: 141.06505987
• SMILES: n1c(n[nH]c1N)CC(=O)N
• Canonical SMILES: NC(=O)Cc1n[nH]c(n1)N
• InChI: InChI=1S/C4H7N5O/c5-2(10)1-3-7-4(6)9-8-3/h1H2,(H2,5,10)(H3,6,7,8,9)
• InChIKey: ZZSGYZBOWQYNHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219323
• PubChem CID: 52897372

CALCULATED PROPERTIES

• Acid pKa: 8.408976
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.92454153
• LogD (pH = 7.4): -0.942446
• Log P: -0.9027798
• Molar Refractivity: 35.8839 cm^3
• Polarizability: 12.423566 Å^3
• Polar Surface Area: 110.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true