4-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-4H-1,2,4-triazole

• ChemBase ID: 585381
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: n1(cnnc1)CCC1Oc2c(OC1)cccc2
• Canonical SMILES: c1ccc2c(c1)OC(CO2)CCn1cnnc1
• InChI: InChI=1S/C12H13N3O2/c1-2-4-12-11(3-1)16-7-10(17-12)5-6-15-8-13-14-9-15/h1-4,8-10H,5-7H2
• InChIKey: JEDKHIAMHJEGSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 23.78686 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5523032
• LogD (pH = 7.4): 0.5525769
• Log P: 0.5525804
• Molar Refractivity: 63.7077 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 0.83
• LOG S: -1.6