2-(1H-1,2,4-triazol-1-yl)acetonitrile

• ChemBase ID: 39594
• Molecular Formular: C4H4N4
• Molecular Mass: 108.10136
• Monoisotopic Mass: 108.04359615
• SMILES: n1cnn(c1)CC#N
• Canonical SMILES: C(n1cncn1)C#N
• InChI: InChI=1S/C4H4N4/c5-1-2-8-4-6-3-7-8/h3-4H,2H2
• InChIKey: ZEDZBEBBGBQWBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,4-triazol-1-yl)acetonitrile
• IUPAC Traditional name: 2-(1,2,4-triazol-1-yl)acetonitrile
• Synonyms: 2-(1H-1,2,4-Triazol-1-yl)acetonitrile

Database IDs

• CAS Number: 81606-79-3
• MDL Number: MFCD00792910
• PubChem SID: 161002901
• PubChem CID: 2764838

CALCULATED PROPERTIES

• Acid pKa: 11.383045
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7496623
• LogD (pH = 7.4): -0.74952894
• Log P: -0.7494816
• Molar Refractivity: 39.1994 cm^3
• Polarizability: 9.844771 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 58 °C; 55-58°C
• Hydrophobicity(logP): -1.413

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%