5-chloro-2-(1H-1,2,4-triazol-1-yl)benzonitrile

• ChemBase ID: 806430
• Molecular Formular: C9H5ClN4
• Molecular Mass: 204.6158
• Monoisotopic Mass: 204.02027386
• SMILES: c1(c(ccc(c1)Cl)n1ncnc1)C#N
• Canonical SMILES: N#Cc1cc(Cl)ccc1n1cncn1
• InChI: InChI=1S/C9H5ClN4/c10-8-1-2-9(7(3-8)4-11)14-6-12-5-13-14/h1-3,5-6H
• InChIKey: HHCFCJUEHJISMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(1H-1,2,4-triazol-1-yl)benzonitrile
• IUPAC Traditional name: 5-chloro-2-(1,2,4-triazol-1-yl)benzonitrile
• Synonyms: 5-CHLORO-2-(1H-1,2,4-TRIAZOL-1-YL)BENZONITRILE

Database IDs

• CAS Number: 449758-31-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8325902
• LogD (pH = 7.4): 1.8326844
• Log P: 1.8326856
• Molar Refractivity: 54.1202 cm^3
• Polarizability: 20.230618 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%