4-[3-(1-benzofuran-2-yl)phenyl]-4H-1,2,4-triazole

• ChemBase ID: 699969
• Molecular Formular: C16H11N3O
• Molecular Mass: 261.27804
• Monoisotopic Mass: 261.09021199
• SMILES: c1(oc2c(c1)cccc2)c1cc(n2cnnc2)ccc1
• Canonical SMILES: c1cc(cc(c1)n1cnnc1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C16H11N3O/c1-2-7-15-13(4-1)9-16(20-15)12-5-3-6-14(8-12)19-10-17-18-11-19/h1-11H
• InChIKey: HRAKITUVZDWDSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1-benzofuran-2-yl)phenyl]-4H-1,2,4-triazole
• IUPAC Traditional name: 4-[3-(1-benzofuran-2-yl)phenyl]-1,2,4-triazole
• Synonyms: 4-[3-(1-benzofuran-2-yl)phenyl]-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5021727
• LogD (pH = 7.4): 2.502307
• Log P: 2.5023086
• Molar Refractivity: 88.0774 cm^3
• Polarizability: 31.980991 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.69
• LOG S: -4.26
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 2