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

• ChemBase ID: 358584
• Molecular Formular: C12H10N6O2
• Molecular Mass: 270.2468
• Monoisotopic Mass: 270.08652359
• SMILES: c1(n(ncn1)c1cc2c(OCCO2)cc1)c1[nH]nnc1
• Canonical SMILES: C1COc2c(O1)cc(cc2)n1ncnc1c1cnn[nH]1
• InChI: InChI=1S/C12H10N6O2/c1-2-10-11(20-4-3-19-10)5-8(1)18-12(13-7-15-18)9-6-14-17-16-9/h1-2,5-7H,3-4H2,(H,14,16,17)
• InChIKey: KPZZYFJXMRJCCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.8782277
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.73638564
• LogD (pH = 7.4): 0.15172675
• Log P: 0.7537567
• Molar Refractivity: 81.5747 cm^3
• Polarizability: 27.066385 Å^3
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.45
• LOG S: -2.41
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 2