4-(2,3-Dihydro-1,4-Benzodioxin-6-Yl)-3-[(5-Nitro-1,3-Thiazol-2-Yl)Sulfanyl]-4,5-Dihydro-1H-1,2,4-Triazol-5-One

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Properties Simple | Detailed

Formula C13H9N5O5S2
IUPAC Name 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(5-nitrothiazol-2-yl)sulfanyl-1,2,4-triazole-2,4-diium-3-one
Molecular Mass 379.371 g·mol−1
Heat of Formation -10.3 ± 16.7 kJ·mol−1
Dipole Moment 2.70 ± 1.08 D
Volume 377.21 Å 3
Surface Area 300.04 Å 2
HOMO Energy -9.01 ± 0.55 eV
LUMO Energy -2.31 ± eV
Point Group Symmetry C1
Synonyms
  • 4-(2,3-dihydro-1,4-benzodioxin-7-yl)-5-(5-nitrothiazol-2-yl)sulfanyl-2h-1,2,4-triazol-3-one
  • 4-(2,3-dihydro-1,4-benzodioxin-7-yl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-2h-1,2,4-triazol-3-one
  • 4-(2,3-dihydro-1,4-benzodioxin-7-yl)-5-[(5-nitro-2-thiazolyl)thio]-2h-1,2,4-triazol-3-one
  • 4-(2,3-dihydro-1,4-benzodioxin-7-yl)-5-[(5-nitrothiazol-2-yl)thio]-2h-1,2,4-triazol-3-one
  • sr-01000645315-1
InChIKey QFRLDZGQEZCCJZ-UHFFFAOYSA-N
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