1-(4-chlorophenyl)-3-(2-methoxyethyl)-5-(methoxymethyl)-1H-1,2,4-triazole

• ChemBase ID: 554792
• Molecular Formular: C13H16ClN3O2
• Molecular Mass: 281.73804
• Monoisotopic Mass: 281.09310445
• SMILES: n1(c(nc(n1)CCOC)COC)c1ccc(cc1)Cl
• Canonical SMILES: COCc1nc(nn1c1ccc(cc1)Cl)CCOC
• InChI: InChI=1S/C13H16ClN3O2/c1-18-8-7-12-15-13(9-19-2)17(16-12)11-5-3-10(14)4-6-11/h3-6H,7-9H2,1-2H3
• InChIKey: LVEPBOUWBWPWEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3405583
• LogD (pH = 7.4): 2.340564
• Log P: 2.3405643
• Molar Refractivity: 75.0699 cm^3
• Polarizability: 28.905165 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: 2.28
• LOG S: -3.2
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 6