2,4-Dihydro-1H-[1,2,4]Triazolo[3,4-C][1,4]Benzothiazin-1-One

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Properties Simple | Detailed

Formula C9H7N3OS
IUPAC Name 4h-[1,2,4]triazolo[3,4-c][1,4]benzothiazine-2,10-diium-1-one
Molecular Mass 205.236 g·mol−1
Heat of Formation 124.7 ± 16.7 kJ·mol−1
Dipole Moment 2.05 ± 1.08 D
Volume 216.1 Å 3
Surface Area 204.27 Å 2
HOMO Energy -8.75 ± 0.55 eV
LUMO Energy -0.84 ± eV
Point Group Symmetry C1
Synonyms
  • 1-oxo-2,4-dihydro(1,2,4)triazolo(3,4-c)(1,4)benzothiazine
  • 1h-(1,2,4)triazolo(3,4-c)(1,4)benzothiazin-1-one, 2,4-dihydro-
  • 2,4-dihydro-1h-(1,2,4)triazolo(3,4-c)(1,4)benzothiazin-1-one
  • 2,4-dihydro-[1,2,4]triazolo[5,4-c][1,4]benzothiazin-1-one
CAS Number(s)
  • 98827-47-5
InChIKey DEHMKMLLYRNHIJ-UHFFFAOYSA-N
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