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

• ChemBase ID: 772336
• Molecular Formular: C13H12N6O2
• Molecular Mass: 284.27338
• Monoisotopic Mass: 284.10217365
• SMILES: c1(n(ncn1)c1cc2c(OCCO2)cc1)Cn1nccn1
• Canonical SMILES: C1COc2c(O1)cc(cc2)n1ncnc1Cn1nccn1
• InChI: InChI=1S/C13H12N6O2/c1-2-11-12(21-6-5-20-11)7-10(1)19-13(14-9-17-19)8-18-15-3-4-16-18/h1-4,7,9H,5-6,8H2
• InChIKey: PWSDLZHKJIRDSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.43543565
• LogD (pH = 7.4): 0.43547618
• Log P: 0.43547672
• Molar Refractivity: 86.3228 cm^3
• Polarizability: 28.149286 Å^3
• Polar Surface Area: 79.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.92
• LOG S: -2.06
• Polar Surface Area: 79.88 Å^2
• Rotatable Bonds: 3