2-{3,5-Dichloro-4-[(S)-(4-Chlorophenyl)(2-Pyrimidinylsulfanyl)Methyl]Phenyl}-1,2,4-Triazine-3,5(2H,4H)-Dione

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Formula C20H12Cl3N5O2S++
IUPAC Name 2-[3,5-dichloro-4-[(s)-(4-chlorophenyl)-pyrimidin-2-ylsulfanylmethyl]phenyl]-1,2,4-triazine-3,5-dione
Molecular Mass 492.766 g·mol−1
Heat of Formation 83.5 ± 16.7 kJ·mol−1
Dipole Moment 4.88 ± 1.08 D
Volume 495.31 Å 3
Surface Area 412.95 Å 2
HOMO Energy -9.07 ± 0.55 eV
LUMO Energy 1.58 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[3,5-dichloro-4-[(s)-(4-chlorophenyl)-(2-pyrimidinylthio)methyl]phenyl]-1,2,4-triazine-3,5-dione
  • 2-[3,5-dichloro-4-[(s)-(4-chlorophenyl)-(pyrimidin-2-ylthio)methyl]phenyl]-1,2,4-triazine-3,5-quinone
  • 2-[3,5-dichloro-4-[(s)-(4-chlorophenyl)-pyrimidin-2-ylsulfanyl-methyl]phenyl]-1,2,4-triazine-3,5-dione
InChIKey ZIINGZAGLUOHRR-SFHVURJKSA-N
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