ChemSpider 2D Image | Methyl ({(6Z)-7-(3,5-difluorophenyl)-6-[ethoxy(hydroxy)methylene]-5-methyl-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)acetate | C18H18F2N4O4S

Methyl ({(6Z)-7-(3,5-difluorophenyl)-6-[ethoxy(hydroxy)methylene]-5-methyl-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)acetate

  • Molecular FormulaC18H18F2N4O4S
  • Average mass424.422 Da
  • Monoisotopic mass424.101685 Da
  • ChemSpider ID25023125

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

({(6Z)-7-(3,5-Difluorophényl)-6-[éthoxy(hydroxy)méthylène]-5-méthyl-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[(6Z)-7-(3,5-difluorophenyl)-6-(ethoxyhydroxymethylene)-6,7-dihydro-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thio]-, methyl ester [ACD/Index Name]
Methyl ({(6Z)-7-(3,5-difluorophenyl)-6-[ethoxy(hydroxy)methylene]-5-methyl-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)acetate [ACD/IUPAC Name]
Methyl-({(6Z)-7-(3,5-difluorphenyl)-6-[ethoxy(hydroxy)methylen]-5-methyl-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)acetat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 564.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 295.4±32.9 °C
Index of Refraction: 1.633
Molar Refractivity: 102.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 168.34
ACD/KOC (pH 5.5): 1337.84
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 26.63
ACD/KOC (pH 7.4): 211.59
Polar Surface Area: 124 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 48.1±7.0 dyne/cm
Molar Volume: 286.8±7.0 cm3

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