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

• ChemBase ID: 791673
• Molecular Formular: C11H16N4S2
• Molecular Mass: 268.40154
• Monoisotopic Mass: 268.08163853
• SMILES: c1(nc(nn1CC)CCSC)Cc1ncsc1
• Canonical SMILES: CSCCc1nn(c(n1)Cc1cscn1)CC
• InChI: InChI=1S/C11H16N4S2/c1-3-15-11(6-9-7-17-8-12-9)13-10(14-15)4-5-16-2/h7-8H,3-6H2,1-2H3
• InChIKey: OJYGNYXHEBZDBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4620001
• LogD (pH = 7.4): 2.4624448
• Log P: 2.4624505
• Molar Refractivity: 84.5887 cm^3
• Polarizability: 27.514668 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.04
• LOG S: -2.05
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 6