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

• ChemBase ID: 629989
• Molecular Formular: C15H16N6O2
• Molecular Mass: 312.32654
• Monoisotopic Mass: 312.13347378
• SMILES: c1(nc(n(n1)C)CCc1cc2c(OCO2)cc1)Cn1ncnc1
• Canonical SMILES: Cn1nc(nc1CCc1ccc2c(c1)OCO2)Cn1cncn1
• InChI: InChI=1S/C15H16N6O2/c1-20-15(18-14(19-20)7-21-9-16-8-17-21)5-3-11-2-4-12-13(6-11)23-10-22-12/h2,4,6,8-9H,3,5,7,10H2,1H3
• InChIKey: JAQOASCHMGKCCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5772786
• LogD (pH = 7.4): 1.577676
• Log P: 1.5776812
• Molar Refractivity: 105.8668 cm^3
• Polarizability: 30.94383 Å^3
• Polar Surface Area: 79.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.76
• LOG S: -2.13
• Polar Surface Area: 79.88 Å^2
• Rotatable Bonds: 5