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

• ChemBase ID: 268236
• Molecular Formular: C5H5N5O
• Molecular Mass: 151.1261
• Monoisotopic Mass: 151.04940981
• SMILES: n1c(nn(c1)CC(=O)N)C#N
• Canonical SMILES: NC(=O)Cn1cnc(n1)C#N
• InChI: InChI=1S/C5H5N5O/c6-1-5-8-3-10(9-5)2-4(7)11/h3H,2H2,(H2,7,11)
• InChIKey: IMCWBQIDQSRZMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16622069
• PubChem SID: 164324146
• PubChem CID: 47003260

CALCULATED PROPERTIES

• Acid pKa: 13.531384
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0724418
• LogD (pH = 7.4): -1.072442
• Log P: -1.0724418
• Molar Refractivity: 47.4248 cm^3
• Polarizability: 13.139328 Å^3
• Polar Surface Area: 97.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): -2.272

Product Information

• Purity: 95%