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

• ChemBase ID: 34379
• Molecular Formular: C4H7N5O
• Molecular Mass: 141.13128
• Monoisotopic Mass: 141.06505987
• SMILES: [nH]1c(nc(n1)NC(=O)C)N
• Canonical SMILES: CC(=O)Nc1n[nH]c(n1)N
• InChI: InChI=1S/C4H7N5O/c1-2(10)6-4-7-3(5)8-9-4/h1H3,(H4,5,6,7,8,9,10)
• InChIKey: AVOUZJMBBMFBNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 80616-55-3
• MDL Number: MFCD01230436; MFCD00457970
• PubChem SID: 160997686
• PubChem CID: 4008423

CALCULATED PROPERTIES

• Acid pKa: 10.683599
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.63879424
• LogD (pH = 7.4): -0.7420312
• Log P: -0.6372694
• Molar Refractivity: 37.9022 cm^3
• Polarizability: 12.41957 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.613

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%