5-chloro-2-(1H-1,2,3,4-tetrazol-1-yl)benzonitrile

• ChemBase ID: 803950
• Molecular Formular: C8H4ClN5
• Molecular Mass: 205.60386
• Monoisotopic Mass: 205.01552283
• SMILES: c1(c(ccc(c1)Cl)n1nnnc1)C#N
• Canonical SMILES: N#Cc1cc(Cl)ccc1n1cnnn1
• InChI: InChI=1S/C8H4ClN5/c9-7-1-2-8(6(3-7)4-10)14-5-11-12-13-14/h1-3,5H
• InChIKey: ZIHHWVTYLSHIPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(1H-1,2,3,4-tetrazol-1-yl)benzonitrile
• IUPAC Traditional name: 5-chloro-2-(1,2,3,4-tetrazol-1-yl)benzonitrile
• Synonyms: 5-CHLORO-2-(1H-TETRAZOL-1-YL)BENZONITRILE

Database IDs

• CAS Number: 449758-28-5

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.470811
• LogD (pH = 7.4): 1.470811
• Log P: 1.470811
• Molar Refractivity: 53.5193 cm^3
• Polarizability: 19.402628 Å^3
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%