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

• ChemBase ID: 375377
• Molecular Formular: C15H21N3S
• Molecular Mass: 275.41234
• Monoisotopic Mass: 275.14561869
• SMILES: n1c(n(nc1CC)CCc1ccccc1)CCSC
• Canonical SMILES: CSCCc1nc(nn1CCc1ccccc1)CC
• InChI: InChI=1S/C15H21N3S/c1-3-14-16-15(10-12-19-2)18(17-14)11-9-13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3
• InChIKey: IUDXAEFICBVIHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.013764
• LogD (pH = 7.4): 4.014228
• Log P: 4.014234
• Molar Refractivity: 94.2763 cm^3
• Polarizability: 31.486645 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.23
• LOG S: -3.97
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 7