4-(2,5-dimethoxyphenyl)-3-[(propan-2-yloxy)methyl]-4H-1,2,4-triazole

• ChemBase ID: 314119
• Molecular Formular: C14H19N3O3
• Molecular Mass: 277.31896
• Monoisotopic Mass: 277.14264148
• SMILES: n1(c(nnc1)COC(C)C)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1n1cnnc1COC(C)C)OC
• InChI: InChI=1S/C14H19N3O3/c1-10(2)20-8-14-16-15-9-17(14)12-7-11(18-3)5-6-13(12)19-4/h5-7,9-10H,8H2,1-4H3
• InChIKey: IEZOXBVBPKGFGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethoxyphenyl)-3-[(propan-2-yloxy)methyl]-4H-1,2,4-triazole
• IUPAC Traditional name: 4-(2,5-dimethoxyphenyl)-3-(isopropoxymethyl)-1,2,4-triazole
• Synonyms: 4-(2,5-dimethoxyphenyl)-3-(isopropoxymethyl)-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1828982
• LogD (pH = 7.4): 1.1829417
• Log P: 1.1829423
• Molar Refractivity: 87.2105 cm^3
• Polarizability: 29.633694 Å^3
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.18
• LOG S: -3.08
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 6