3-(2-methoxyethyl)-1-(4-methoxyphenyl)-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazole

• ChemBase ID: 687520
• Molecular Formular: C14H19N3O2S
• Molecular Mass: 293.38456
• Monoisotopic Mass: 293.11979786
• SMILES: n1(c(nc(n1)CCOC)CSC)c1ccc(cc1)OC
• Canonical SMILES: COCCc1nc(n(n1)c1ccc(cc1)OC)CSC
• InChI: InChI=1S/C14H19N3O2S/c1-18-9-8-13-15-14(10-20-3)17(16-13)11-4-6-12(19-2)7-5-11/h4-7H,8-10H2,1-3H3
• InChIKey: MTPJPLYBBYWVEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-(4-methoxyphenyl)-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-(4-methoxyphenyl)-5-[(methylsulfanyl)methyl]-1,2,4-triazole
• Synonyms: 3-(2-methoxyethyl)-1-(4-methoxyphenyl)-5-[(methylthio)methyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3615725
• LogD (pH = 7.4): 2.3615863
• Log P: 2.3615866
• Molar Refractivity: 82.7551 cm^3
• Polarizability: 31.91616 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: 2.4
• LOG S: -3.39
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 7