ChemSpider 2D Image | 7-(3,4-Difluorophenyl)-3-{[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl}[1,2,4]triazolo[4,3-a]pyrazin-8(7H)-one | C21H16F2N4O3S

7-(3,4-Difluorophenyl)-3-{[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl}[1,2,4]triazolo[4,3-a]pyrazin-8(7H)-one

  • Molecular FormulaC21H16F2N4O3S
  • Average mass442.439 Da
  • Monoisotopic mass442.091125 Da
  • ChemSpider ID28405638

More details:

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

1,2,4-Triazolo[4,3-a]pyrazin-8(7H)-one, 7-(3,4-difluorophenyl)-3-[[2-(4-ethoxyphenyl)-2-oxoethyl]thio]- [ACD/Index Name]
7-(3,4-Difluorophenyl)-3-{[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl}[1,2,4]triazolo[4,3-a]pyrazin-8(7H)-one [ACD/IUPAC Name]
7-(3,4-Difluorophényl)-3-{[2-(4-éthoxyphényl)-2-oxoéthyl]sulfanyl}[1,2,4]triazolo[4,3-a]pyrazin-8(7H)-one [French] [ACD/IUPAC Name]
7-(3,4-Difluorphenyl)-3-{[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl}[1,2,4]triazolo[4,3-a]pyrazin-8(7H)-on [German] [ACD/IUPAC Name]
7-(3,4-difluorophenyl)-3-{[2-(4-ethoxyphenyl)-2-oxoethyl]thio}[1,2,4]triazolo[4,3-a]pyrazin-8(7H)-one

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

Density: 1.4±0.1 g/cm3
Boiling Point: 687.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.8±3.0 kJ/mol
Flash Point: 369.8±34.3 °C
Index of Refraction: 1.660
Molar Refractivity: 113.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 110.75
ACD/KOC (pH 5.5): 1011.44
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 110.75
ACD/KOC (pH 7.4): 1011.44
Polar Surface Area: 103 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 52.0±7.0 dyne/cm
Molar Volume: 307.8±7.0 cm3

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