ChemSpider 2D Image | 4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-4,5-dihydro-3H-1,2,4-triazol-3-one | C13H9N5O5S2

4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-4,5-dihydro-3H-1,2,4-triazol-3-one

  • Molecular FormulaC13H9N5O5S2
  • Average mass379.371 Da
  • Monoisotopic mass379.004517 Da
  • ChemSpider ID95762194

More details:

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

3H-1,2,4-Triazol-3-one, 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-5-[(5-nitro-2-thiazolyl)thio]- [ACD/Index Name]
4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-4,5-dihydro-3H-1,2,4-triazol-3-on [German] [ACD/IUPAC Name]
4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-4,5-dihydro-3H-1,2,4-triazol-3-one [ACD/IUPAC Name]
4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-4,5-dihydro-3H-1,2,4-triazol-3-one [French] [ACD/IUPAC Name]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 616.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 326.9±34.3 °C
Index of Refraction: 1.879
Molar Refractivity: 90.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.54
ACD/KOC (pH 5.5): 174.90
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.54
ACD/KOC (pH 7.4): 174.90
Polar Surface Area: 176 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 96.7±7.0 dyne/cm
Molar Volume: 197.4±7.0 cm3

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