1-Methyl-3-Nitro-1H-1,2,4-Triazole

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Properties Simple | Detailed

Formula C3H4N4O2
IUPAC Name 1-methyl-3-nitro-4-aza-1-azonia-2-azanidacyclopenta-3,5-diene
Molecular Mass 128.089 g·mol−1
Heat of Formation 255.5 ± 16.7 kJ·mol−1
Dipole Moment 8.06 ± 1.08 D
Volume 135.34 Å 3
Surface Area 148.2 Å 2
HOMO Energy -11.08 ± 0.55 eV
LUMO Energy 1.89 ± eV
Point Group Symmetry Cs
Synonyms
  • 1-methyl-3-nitro-1,2,4-triazole
  • 1h-1,2,4-triazole, 1-methyl-3-nitro-
  • 3-ntr
CAS Number(s)
  • 26621-45-4
InChIKey DOEWLMFVRWMCGM-UHFFFAOYSA-N
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