3-(3-fluoropyridin-4-yl)-2-methyl-6-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase ID: 715681
• Molecular Formular: C13H10FN5
• Molecular Mass: 255.2504032
• Monoisotopic Mass: 255.09202357
• SMILES: n1(c2nc(c(c3c(F)cncc3)cc2)C)cnnc1
• Canonical SMILES: Cc1nc(ccc1c1ccncc1F)n1cnnc1
• InChI: InChI=1S/C13H10FN5/c1-9-10(11-4-5-15-6-12(11)14)2-3-13(18-9)19-7-16-17-8-19/h2-8H,1H3
• InChIKey: ZFILTVYXUOBWAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluoropyridin-4-yl)-2-methyl-6-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC Traditional name: 3-(3-fluoropyridin-4-yl)-2-methyl-6-(1,2,4-triazol-4-yl)pyridine
• Synonyms: 3'-fluoro-2-methyl-6-(4H-1,2,4-triazol-4-yl)-3,4'-bipyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8364546
• LogD (pH = 7.4): 0.85611314
• Log P: 0.8563688
• Molar Refractivity: 80.1664 cm^3
• Polarizability: 26.43498 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