3-(3-fluoropyridin-4-yl)-5-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase ID: 636493
• Molecular Formular: C13H10FN5
• Molecular Mass: 255.2504032
• Monoisotopic Mass: 255.09202357
• SMILES: c1(n2cnnc2)c(c2c(F)cncc2)cc(cn1)C
• Canonical SMILES: Cc1cnc(c(c1)c1ccncc1F)n1cnnc1
• InChI: InChI=1S/C13H10FN5/c1-9-4-11(10-2-3-15-6-12(10)14)13(16-5-9)19-7-17-18-8-19/h2-8H,1H3
• InChIKey: VRDLRUQZMFRIFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluoropyridin-4-yl)-5-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC Traditional name: 3-(3-fluoropyridin-4-yl)-5-methyl-2-(1,2,4-triazol-4-yl)pyridine
• Synonyms: 3'-fluoro-5-methyl-2-(4H-1,2,4-triazol-4-yl)-3,4'-bipyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2277886
• LogD (pH = 7.4): 1.2382846
• Log P: 1.23842
• Molar Refractivity: 80.6161 cm^3
• Polarizability: 26.439493 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.36
• LOG S: -2.22
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 2