4-Phenyl-1,2,4-Triazoline-3,5-Dione

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Properties Simple | Detailed

Formula C8H5N3O2
IUPAC Name 4-phenyl-1,2,4-triazole-3,5-dione
Molecular Mass 175.144 g·mol−1
Heat of Formation 91.6 ± 16.7 kJ·mol−1
Dipole Moment 3.50 ± 1.08 D
Volume 189.5 Å 3
Surface Area 187.24 Å 2
HOMO Energy -9.85 ± 0.55 eV
LUMO Energy -2.36 ± eV
Point Group Symmetry C2
Synonyms
  • 4-phenyl-1,2,4-triazole-3,5-quinone
  • 4-phenyl-3h-1,2,4-triazole-3,5(4h)-dione
  • ptad
CAS Number(s)
  • 4233-33-4
InChIKey ISULLEUFOQSBGY-UHFFFAOYSA-N
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