1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazole

• ChemBase ID: 690963
• Molecular Formular: C15H16N6O2
• Molecular Mass: 312.32654
• Monoisotopic Mass: 312.13347378
• SMILES: n1(c(ncn1)CCCn1ncnc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: C1COc2c(O1)cc(cc2)n1ncnc1CCCn1cncn1
• InChI: InChI=1S/C15H16N6O2/c1(5-20-11-16-9-18-20)2-15-17-10-19-21(15)12-3-4-13-14(8-12)23-7-6-22-13/h3-4,8-11H,1-2,5-7H2
• InChIKey: LODGEEDITGTLER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.94975334
• LogD (pH = 7.4): 0.9503239
• Log P: 0.95033115
• Molar Refractivity: 96.0227 cm^3
• Polarizability: 31.746288 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: 0.69
• LOG S: -2.07
• Polar Surface Area: 79.88 Å^2
• Rotatable Bonds: 5