5-(furan-3-yl)-3-(oxolan-3-yl)-1-phenyl-1H-1,2,4-triazole

• ChemBase ID: 857975
• Molecular Formular: C16H15N3O2
• Molecular Mass: 281.3092
• Monoisotopic Mass: 281.11642674
• SMILES: n1c(n(nc1C1COCC1)c1ccccc1)c1cocc1
• Canonical SMILES: c1ccc(cc1)n1nc(nc1c1ccoc1)C1CCOC1
• InChI: InChI=1S/C16H15N3O2/c1-2-4-14(5-3-1)19-16(13-7-9-21-11-13)17-15(18-19)12-6-8-20-10-12/h1-5,7,9,11-12H,6,8,10H2
• InChIKey: QQPUIRFXEXLHOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-3-yl)-3-(oxolan-3-yl)-1-phenyl-1H-1,2,4-triazole
• IUPAC Traditional name: 5-(furan-3-yl)-3-(oxolan-3-yl)-1-phenyl-1,2,4-triazole
• Synonyms: 5-(3-furyl)-1-phenyl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.097987
• LogD (pH = 7.4): 3.0979958
• Log P: 3.097996
• Molar Refractivity: 89.8289 cm^3
• Polarizability: 30.911919 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.96
• LOG S: -3.78
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 3