5-(2-methoxyethyl)-1-(4-methoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazole

• ChemBase ID: 784664
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: n1(c(nc(n1)CC(C)C)CCOC)c1ccc(cc1)OC
• Canonical SMILES: COCCc1nc(nn1c1ccc(cc1)OC)CC(C)C
• InChI: InChI=1S/C16H23N3O2/c1-12(2)11-15-17-16(9-10-20-3)19(18-15)13-5-7-14(21-4)8-6-13/h5-8,12H,9-11H2,1-4H3
• InChIKey: TYJIAJYQRCJOMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxyethyl)-1-(4-methoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 5-(2-methoxyethyl)-1-(4-methoxyphenyl)-3-(2-methylpropyl)-1,2,4-triazole
• Synonyms: 3-isobutyl-5-(2-methoxyethyl)-1-(4-methoxyphenyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1868572
• LogD (pH = 7.4): 3.1869998
• Log P: 3.1870017
• Molar Refractivity: 84.0514 cm^3
• Polarizability: 32.4585 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.02
• LOG S: -3.89
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 7