5-(1-Aziridinyl)-3-Nitro-1-(3-Oxo-1-Butyl)-1,2,4-Triazole

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Properties Simple | Detailed

Formula C8H11N5O3
IUPAC Name 4-[5-(aziridin-1-yl)-3-nitro-4-aza-1-azonia-2-azanidacyclopenta-3,5-dien-1-yl]butan-2-one
Molecular Mass 225.205 g·mol−1
Heat of Formation 205.2 ± 16.7 kJ·mol−1
Dipole Moment 6.04 ± 1.08 D
Volume 259.51 Å 3
Surface Area 254.3 Å 2
HOMO Energy -10.57 ± 0.55 eV
LUMO Energy 2.25 ± eV
Point Group Symmetry C1
Synonyms
  • 2-butanone, 4-(5-(1-aziridinyl)-3-nitro-1h-1,2,4-triazol-1-yl)-
  • 4-(5-ethylenimino-3-nitro-1,2,4-triazol-1-yl)butan-2-one
  • 4-[5-(1-aziridinyl)-3-nitro-1,2,4-triazol-1-yl]butan-2-one
  • 4-[5-(aziridin-1-yl)-3-nitro-1,2,4-triazol-1-yl]butan-2-one
  • rb 6162
  • rb-6162
CAS Number(s)
  • 118648-66-1
InChIKey IIBYIUDIVZPZKG-UHFFFAOYSA-N
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