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

• ChemBase ID: 774893
• Molecular Formular: C16H23N3OS
• Molecular Mass: 305.43832
• Monoisotopic Mass: 305.15618337
• SMILES: n1(nc(nc1CCSC)CCOC)Cc1c(C)cccc1
• Canonical SMILES: CSCCc1nc(nn1Cc1ccccc1C)CCOC
• InChI: InChI=1S/C16H23N3OS/c1-13-6-4-5-7-14(13)12-19-16(9-11-21-3)17-15(18-19)8-10-20-2/h4-7H,8-12H2,1-3H3
• InChIKey: YXACZRKVKKYARE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5516262
• LogD (pH = 7.4): 3.5519774
• Log P: 3.551982
• Molar Refractivity: 101.0884 cm^3
• Polarizability: 34.01263 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.75
• LOG S: -3.78
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 8