1-butyl-5-(4-methyl-1,3-oxazol-5-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole

• ChemBase ID: 371936
• Molecular Formular: C13H20N4OS
• Molecular Mass: 280.3891
• Monoisotopic Mass: 280.13578228
• SMILES: c1(c2c(nco2)C)nc(nn1CCCC)CCSC
• Canonical SMILES: CCCCn1nc(nc1c1ocnc1C)CCSC
• InChI: InChI=1S/C13H20N4OS/c1-4-5-7-17-13(12-10(2)14-9-18-12)15-11(16-17)6-8-19-3/h9H,4-8H2,1-3H3
• InChIKey: CWBLVKPXASARJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5183253
• LogD (pH = 7.4): 2.5183284
• Log P: 2.5183284
• Molar Refractivity: 99.9947 cm^3
• Polarizability: 30.081598 Å^3
• Polar Surface Area: 56.74 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: 2.65
• LOG S: -3.51
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 7