5-[3-(2-ethoxyethoxy)phenyl]-1-methyl-1H-1,2,4-triazole

• ChemBase ID: 400757
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: c1(ncnn1C)c1cc(OCCOCC)ccc1
• Canonical SMILES: CCOCCOc1cccc(c1)c1ncnn1C
• InChI: InChI=1S/C13H17N3O2/c1-3-17-7-8-18-12-6-4-5-11(9-12)13-14-10-15-16(13)2/h4-6,9-10H,3,7-8H2,1-2H3
• InChIKey: MYHIUKZPQRKCCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.891434
• LogD (pH = 7.4): 1.8915166
• Log P: 1.8915176
• Molar Refractivity: 91.4924 cm^3
• Polarizability: 27.015205 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.94
• LOG S: -2.66
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 6