3-fluoro-5-[5-(pyridin-2-yl)-2H-1,2,3,4-tetrazol-2-yl]benzonitrile

• ChemBase ID: 796081
• Molecular Formular: C13H7FN6
• Molecular Mass: 266.2332832
• Monoisotopic Mass: 266.07162247
• SMILES: c1(cc(cc(c1)n1nc(nn1)c1ncccc1)F)C#N
• Canonical SMILES: N#Cc1cc(F)cc(c1)n1nnc(n1)c1ccccn1
• InChI: InChI=1S/C13H7FN6/c14-10-5-9(8-15)6-11(7-10)20-18-13(17-19-20)12-3-1-2-4-16-12/h1-7H
• InChIKey: NNUSSUPIQZLYJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-[5-(pyridin-2-yl)-2H-1,2,3,4-tetrazol-2-yl]benzonitrile
• IUPAC Traditional name: 3-fluoro-5-[5-(pyridin-2-yl)-1,2,3,4-tetrazol-2-yl]benzonitrile
• Synonyms: 3-fluoro-5-(5-(pyridin-2-yl)-2H-tetrazol-2-yl)benzonitrile

Database IDs

• CAS Number: 507269-27-4

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.937
• LogD (pH = 7.4): 2.937
• Log P: 2.937
• Molar Refractivity: 91.8229 cm^3
• Polarizability: 26.543003 Å^3
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%