2-(3-chloro-1H-1,2,4-triazol-1-yl)acetonitrile

• ChemBase ID: 120720
• Molecular Formular: C4H3ClN4
• Molecular Mass: 142.54642
• Monoisotopic Mass: 142.0046238
• SMILES: n1c(nn(c1)CC#N)Cl
• Canonical SMILES: Clc1nn(cn1)CC#N
• InChI: InChI=1S/C4H3ClN4/c5-4-7-3-9(8-4)2-1-6/h3H,2H2
• InChIKey: OMGUHXSRLHFDQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215073
• PubChem CID: 56723832

CALCULATED PROPERTIES

• Acid pKa: 11.408427
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.15906775
• LogD (pH = 7.4): 0.15902624
• Log P: 0.15906875
• Molar Refractivity: 44.698 cm^3
• Polarizability: 11.94453 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true