1-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole

• ChemBase ID: 455817
• Molecular Formular: C16H18N6O3
• Molecular Mass: 342.35252
• Monoisotopic Mass: 342.14403847
• SMILES: c1(n(nc(n1)CCOC)c1cc2c(OCO2)cc1)C(n1ncnc1)C
• Canonical SMILES: COCCc1nn(c(n1)C(n1cncn1)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H18N6O3/c1-11(21-9-17-8-18-21)16-19-15(5-6-23-2)20-22(16)12-3-4-13-14(7-12)25-10-24-13/h3-4,7-9,11H,5-6,10H2,1-2H3
• InChIKey: ASSOPRYTJBRTMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-5-[1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
• Synonyms: 1-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.4883767
• LogD (pH = 7.4): 1.4886041
• Log P: 1.4886069
• Molar Refractivity: 101.6489 cm^3
• Polarizability: 34.29924 Å^3
• Polar Surface Area: 89.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.11
• LOG S: -2.64
• Polar Surface Area: 89.11 Å^2
• Rotatable Bonds: 6