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

• ChemBase ID: 421497
• Molecular Formular: C14H15N3O3
• Molecular Mass: 273.2872
• Monoisotopic Mass: 273.11134136
• SMILES: n1c([nH]nc1C1CCOCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O1CCC(CC1)c1n[nH]c(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H15N3O3/c1-2-11-12(20-8-19-11)7-10(1)14-15-13(16-17-14)9-3-5-18-6-4-9/h1-2,7,9H,3-6,8H2,(H,15,16,17)
• InChIKey: PFBTTXSQXRJOAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-yl)-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-5-(oxan-4-yl)-2H-1,2,4-triazole
• Synonyms: 5-(1,3-benzodioxol-5-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.223264
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1913898
• LogD (pH = 7.4): 2.1333106
• Log P: 2.192263
• Molar Refractivity: 83.1631 cm^3
• Polarizability: 28.095957 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.28
• LOG S: -2.29
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 2