2-Methyl-5-(4-Methyl-1-Piperazinyl)-11H-[1,2,4]Triazolo[1,5-C][1,3]Benzodiazepine 6-Oxide

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Formula C16H21N6O+
IUPAC Name 2-methyl-5-(4-methylpiperazin-1-yl)-6-oxido-11h-[1,2,4]triazolo[1,5-c][1,3]benzodiazepin-6-ium
Molecular Mass 313.378 g·mol−1
Heat of Formation 448.4 ± 16.7 kJ·mol−1
Dipole Moment 1.67 ± 1.08 D
Volume 366.72 Å 3
Surface Area 325.43 Å 2
HOMO Energy -8.44 ± 0.55 eV
LUMO Energy -0.94 ± eV
Point Group Symmetry C1
Synonyms
  • 11h-(1,2,4)triazolo(1,5-c)(1,3)benzodiazepine, 2-methyl-5-(4-methyl-1-piperazinyl)-, n-oxide
  • 2-methyl-5-(4-methyl-1-piperazinyl)-6-oxido-11h-[1,2,4]triazolo[1,5-c][1,3]benzodiazepin-6-ium
  • 2-methyl-5-(4-methyl-4-n-oxide-1-piperazinyl)-11h-(1,2,4)triazolo(1,5-c)(1,3)benzodiazepine
  • cgs 22996
  • cgs-22996
CAS Number(s)
  • 124027-46-9
InChIKey WOKXTQDTAUERAK-UHFFFAOYSA-N
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