5-[3-(4-ethoxy-3-methylphenyl)propyl]-1-methyl-1H-1,2,4-triazole

• ChemBase ID: 713880
• Molecular Formular: C15H21N3O
• Molecular Mass: 259.34674
• Monoisotopic Mass: 259.16846231
• SMILES: n1c(n(nc1)C)CCCc1cc(c(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1C)CCCc1ncnn1C
• InChI: InChI=1S/C15H21N3O/c1-4-19-14-9-8-13(10-12(14)2)6-5-7-15-16-11-17-18(15)3/h8-11H,4-7H2,1-3H3
• InChIKey: GROXYKQGVYMLNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-ethoxy-3-methylphenyl)propyl]-1-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 5-[3-(4-ethoxy-3-methylphenyl)propyl]-1-methyl-1,2,4-triazole
• Synonyms: 5-[3-(4-ethoxy-3-methylphenyl)propyl]-1-methyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2728336
• LogD (pH = 7.4): 3.2736754
• Log P: 3.2736862
• Molar Refractivity: 88.7531 cm^3
• Polarizability: 29.099583 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.92
• LOG S: -3.59
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 6