1-(2H-1,3-benzodioxol-5-ylmethyl)-5-(1,4-dioxan-2-yl)-1H-1,2,4-triazole

• ChemBase ID: 780495
• Molecular Formular: C14H15N3O4
• Molecular Mass: 289.2866
• Monoisotopic Mass: 289.10625598
• SMILES: c1(n(ncn1)Cc1cc2c(OCO2)cc1)C1OCCOC1
• Canonical SMILES: C1COC(CO1)c1ncnn1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H15N3O4/c1-2-11-12(21-9-20-11)5-10(1)6-17-14(15-8-16-17)13-7-18-3-4-19-13/h1-2,5,8,13H,3-4,6-7,9H2
• InChIKey: MONQKXCXHGYDDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-5-(1,4-dioxan-2-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-5-(1,4-dioxan-2-yl)-1,2,4-triazole
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-5-(1,4-dioxan-2-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0046756
• LogD (pH = 7.4): 1.0046916
• Log P: 1.0046918
• Molar Refractivity: 84.2289 cm^3
• Polarizability: 28.174881 Å^3
• Polar Surface Area: 67.63 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: 0.79
• LOG S: -1.99
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 3