4-(2-methoxy-5-methylphenyl)-3-(1-methoxyethyl)-4H-1,2,4-triazole

• ChemBase ID: 788987
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: n1(c(nnc1)C(OC)C)c1c(ccc(c1)C)OC
• Canonical SMILES: COC(c1nncn1c1cc(C)ccc1OC)C
• InChI: InChI=1S/C13H17N3O2/c1-9-5-6-12(18-4)11(7-9)16-8-14-15-13(16)10(2)17-3/h5-8,10H,1-4H3
• InChIKey: OBUKKNLEZBFBMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxy-5-methylphenyl)-3-(1-methoxyethyl)-4H-1,2,4-triazole
• IUPAC Traditional name: 4-(2-methoxy-5-methylphenyl)-3-(1-methoxyethyl)-1,2,4-triazole
• Synonyms: 3-(1-methoxyethyl)-4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6493742
• LogD (pH = 7.4): 1.6494157
• Log P: 1.6494162
• Molar Refractivity: 81.115 cm^3
• Polarizability: 27.030172 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.14
• LOG S: -2.83
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 4