2-(3-chloro-5-methyl-1H-1,2,4-triazol-1-yl)acetonitrile

• ChemBase ID: 120722
• Molecular Formular: C5H5ClN4
• Molecular Mass: 156.573
• Monoisotopic Mass: 156.02027386
• SMILES: n1c(nn(c1C)CC#N)Cl
• Canonical SMILES: Cc1nc(nn1CC#N)Cl
• InChI: InChI=1S/C5H5ClN4/c1-4-8-5(6)9-10(4)3-2-7/h3H2,1H3
• InChIKey: MGIJNZFEJDKDHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-5-methyl-1H-1,2,4-triazol-1-yl)acetonitrile
• IUPAC Traditional name: 2-(3-chloro-5-methyl-1,2,4-triazol-1-yl)acetonitrile
• Synonyms: 2-(3-chloro-5-methyl-1H-1,2,4-triazol-1-yl)acetonitrile

Database IDs

• PubChem SID: 162215075
• PubChem CID: 56723822

CALCULATED PROPERTIES

• Acid pKa: 11.449725
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.28213066
• LogD (pH = 7.4): 0.2820948
• Log P: 0.2821335
• Molar Refractivity: 49.1387 cm^3
• Polarizability: 13.680391 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true