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

• ChemBase ID: 722193
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: n1c([nH]nc1c1ccccc1)c1c(OCCOCC)cccc1
• Canonical SMILES: CCOCCOc1ccccc1c1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N3O2/c1-2-22-12-13-23-16-11-7-6-10-15(16)18-19-17(20-21-18)14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,19,20,21)
• InChIKey: ZUYYKYUOWPAWEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7996197
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0767655
• LogD (pH = 7.4): 3.9380758
• Log P: 4.0788856
• Molar Refractivity: 111.6875 cm^3
• Polarizability: 35.550987 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.66
• LOG S: -4.58
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7