4-Methyl-3H-1,2,4-Triazole-3,5(4H)-Dione

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Properties Simple | Detailed

Formula C3H3N3O2
IUPAC Name 4-methyl-1,2,4-triazole-3,5-dione
Molecular Mass 113.075 g·mol−1
Heat of Formation -37.5 ± 16.7 kJ·mol−1
Dipole Moment 3.56 ± 1.08 D
Volume 120.32 Å 3
Surface Area 130.95 Å 2
HOMO Energy -10.71 ± 0.55 eV
LUMO Energy 0.69 ± eV
Point Group Symmetry Cs
Synonyms
  • 3h-1,2,4-triazole-3,5(4h)-dione, 4-methyl-
  • 4-methyl-1,2,4-triazole-3,5-quinone
  • 4-methyl-1,2,4-triazoline-3,5-dione
  • 4-mtad
CAS Number(s)
  • 13274-43-6
InChIKey XRYKNRLGZZNWEE-UHFFFAOYSA-N
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