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

• ChemBase ID: 786900
• Molecular Formular: C13H13N3O3
• Molecular Mass: 259.26062
• Monoisotopic Mass: 259.09569129
• SMILES: n1(c(ncn1)C1COCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: C1OCC(C1)c1ncnn1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H13N3O3/c1-2-11-12(19-8-18-11)5-10(1)16-13(14-7-15-16)9-3-4-17-6-9/h1-2,5,7,9H,3-4,6,8H2
• InChIKey: HYAZLJMVMUCLFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2510442
• LogD (pH = 7.4): 1.2511857
• Log P: 1.2511874
• Molar Refractivity: 67.7971 cm^3
• Polarizability: 26.262161 Å^3
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.21
• LOG S: -2.12
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 2