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

• ChemBase ID: 563305
• Molecular Formular: C16H12N4O
• Molecular Mass: 276.29268
• Monoisotopic Mass: 276.10111102
• SMILES: c1(c2c(n3cnnc3)ncc(c2)C)oc2c(c1)cccc2
• Canonical SMILES: Cc1cnc(c(c1)c1cc2c(o1)cccc2)n1cnnc1
• InChI: InChI=1S/C16H12N4O/c1-11-6-13(16(17-8-11)20-9-18-19-10-20)15-7-12-4-2-3-5-14(12)21-15/h2-10H,1H3
• InChIKey: HUZDLKQAMCLDGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3876467
• LogD (pH = 7.4): 2.3924534
• Log P: 2.392515
• Molar Refractivity: 91.2752 cm^3
• Polarizability: 32.106113 Å^3
• Polar Surface Area: 56.74 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: 2.85
• LOG S: -3.65
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 2