ChemSpider 2D Image | Methyl {[2-chloro-4-fluoro-5-(1-oxo-3-thioxotetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-2(3H)-yl)phenyl]sulfanyl}acetate | C15H15ClFN3O3S2

Methyl {[2-chloro-4-fluoro-5-(1-oxo-3-thioxotetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-2(3H)-yl)phenyl]sulfanyl}acetate

  • Molecular FormulaC15H15ClFN3O3S2
  • Average mass403.879 Da
  • Monoisotopic mass403.022736 Da
  • ChemSpider ID76962482

More details:

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

{[2-Chloro-4-fluoro-5-(1-oxo-3-thioxotétrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-2(3H)-yl)phényl]sulfanyl}acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[2-chloro-4-fluoro-5-(tetrahydro-1-oxo-3-thioxo-1H-[1,2,4]triazolo[1,2-a]pyridazin-2(3H)-yl)phenyl]thio]-, methyl ester [ACD/Index Name]
Methyl {[2-chloro-4-fluoro-5-(1-oxo-3-thioxotetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-2(3H)-yl)phenyl]sulfanyl}acetate [ACD/IUPAC Name]
Methyl-{[2-chlor-4-fluor-5-(1-oxo-3-thioxotetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-2(3H)-yl)phenyl]sulfanyl}acetat [German] [ACD/IUPAC Name]
[[2-Chloro-4-fluoro-5-[(1-oxo-3-thioxo-2,3,5,6,7,8-hexahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin)-2-yl]phenyl]thio]acetic acid methyl ester
[2-chloro-4-fluoro-5-(2,3,5,6,7,8-hexahydro-3-oxo-1-thioxo-1H-[1,2,4]triazolo[1,2-a]pyridazine-2-yl)phenylthio]acetic acid methyl ester
2-[[2-chloro-4-fluoro-5-(1-keto-3-thioxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)phenyl]thio]acetic acid methyl ester
2-[[2-chloro-4-fluoro-5-(1-oxo-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)phenyl]thio]acetic acid methyl ester
BW-110
methyl {[2-chloro-4-fluoro-5-(1-oxo-3-sulfanylidenetetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-2(3H)-yl)phenyl]sulfanyl}acetate
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  • Miscellaneous

    • Chemical Class:

      A triazolopyridazine that is tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine which is substituted at positions 1, 3, and 4 by oxo, sulfanyl and 4-chloro-2-fluoro-5-[(2-methox; y-2-oxoethyl)sulfanyl]ph enyl groups, respectively. The active metabolite of the proherbicide fluthiacet-methyl. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:141220
      A triazolopyridazine that is tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine which is substituted at positions 1, 3, and 4 by oxo, sulfanyl and 4-chloro-2-fluoro-5-[(2-methoxy-2-oxoethyl)sulfanyl]phen yl groups, respectively. The active metabolite of the proherbicide fluthiacet-methyl. ChEBI CHEBI:141220

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

Density: 1.6±0.1 g/cm3
Boiling Point: 480.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 244.7±31.5 °C
Index of Refraction: 1.700
Molar Refractivity: 98.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.23
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.07
ACD/KOC (pH 5.5): 329.11
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.08
ACD/KOC (pH 7.4): 329.11
Polar Surface Area: 110 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 79.1±5.0 dyne/cm
Molar Volume: 253.7±5.0 cm3

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