5-(methoxymethyl)-1-(2-methoxyphenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole

• ChemBase ID: 573865
• Molecular Formular: C14H19N3O2S
• Molecular Mass: 293.38456
• Monoisotopic Mass: 293.11979786
• SMILES: n1(c(nc(n1)CCSC)COC)c1c(OC)cccc1
• Canonical SMILES: COCc1nc(nn1c1ccccc1OC)CCSC
• InChI: InChI=1S/C14H19N3O2S/c1-18-10-14-15-13(8-9-20-3)16-17(14)11-6-4-5-7-12(11)19-2/h4-7H,8-10H2,1-3H3
• InChIKey: GYOWRFDANFLCFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5910392
• LogD (pH = 7.4): 2.5910454
• Log P: 2.5910454
• Molar Refractivity: 82.6567 cm^3
• Polarizability: 31.920067 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: 2.45
• LOG S: -3.43
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 7