4-[2-(furan-2-ylmethoxy)phenyl]-4H-1,2,4-triazole

• ChemBase ID: 760935
• Molecular Formular: C13H11N3O2
• Molecular Mass: 241.24534
• Monoisotopic Mass: 241.08512661
• SMILES: n1(c2c(OCc3occc3)cccc2)cnnc1
• Canonical SMILES: c1ccc(c(c1)OCc1ccco1)n1cnnc1
• InChI: InChI=1S/C13H11N3O2/c1-2-6-13(18-8-11-4-3-7-17-11)12(5-1)16-9-14-15-10-16/h1-7,9-10H,8H2
• InChIKey: BPSJWGWELPWTLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(furan-2-ylmethoxy)phenyl]-4H-1,2,4-triazole
• IUPAC Traditional name: 4-[2-(furan-2-ylmethoxy)phenyl]-1,2,4-triazole
• Synonyms: 4-[2-(2-furylmethoxy)phenyl]-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.402877
• LogD (pH = 7.4): 1.4030055
• Log P: 1.4030071
• Molar Refractivity: 77.6893 cm^3
• Polarizability: 25.509295 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.6
• LOG S: -2.33
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 4