3-(ethoxymethyl)-1-methyl-5-[2-(methylsulfanyl)-1,3-thiazol-4-yl]-1H-1,2,4-triazole

• ChemBase ID: 500996
• Molecular Formular: C10H14N4OS2
• Molecular Mass: 270.37436
• Monoisotopic Mass: 270.06090309
• SMILES: c1(c2nc(sc2)SC)nc(nn1C)COCC
• Canonical SMILES: CCOCc1nn(c(n1)c1csc(n1)SC)C
• InChI: InChI=1S/C10H14N4OS2/c1-4-15-5-8-12-9(14(2)13-8)7-6-17-10(11-7)16-3/h6H,4-5H2,1-3H3
• InChIKey: QOIWXYFLXSLWGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6734045
• LogD (pH = 7.4): 2.673406
• Log P: 2.673406
• Molar Refractivity: 92.1321 cm^3
• Polarizability: 27.245049 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.77
• LOG S: -2.68
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5