5-(2H-1,3-benzodioxol-5-yl)-3-(3-methoxyphenoxymethyl)-1-methyl-1H-1,2,4-triazole

• ChemBase ID: 817171
• Molecular Formular: C18H17N3O4
• Molecular Mass: 339.34528
• Monoisotopic Mass: 339.12190604
• SMILES: c1(nc(nn1C)COc1cc(OC)ccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1cccc(c1)OCc1nc(n(n1)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H17N3O4/c1-21-18(12-6-7-15-16(8-12)25-11-24-15)19-17(20-21)10-23-14-5-3-4-13(9-14)22-2/h3-9H,10-11H2,1-2H3
• InChIKey: SFALGPQXBSJQNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-yl)-3-(3-methoxyphenoxymethyl)-1-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-yl)-3-(3-methoxyphenoxymethyl)-1-methyl-1,2,4-triazole
• Synonyms: 5-(1,3-benzodioxol-5-yl)-3-[(3-methoxyphenoxy)methyl]-1-methyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.2156427
• LogD (pH = 7.4): 3.2156527
• Log P: 3.215653
• Molar Refractivity: 112.0537 cm^3
• Polarizability: 35.384155 Å^3
• Polar Surface Area: 67.63 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: 2.66
• LOG S: -3.95
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 5