8-Chloro-1-Methyl-5-(4-Methyl-1-Piperazinyl)-6-Phenyl-6H-[1,2,4]Triazolo[4,3-A][1,5]Benzodiazepine

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Properties Simple | Detailed

Formula C22H23ClN6
IUPAC Name 8-chloro-1-methyl-5-(4-methylpiperazin-1-yl)-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-6,11-diium
Molecular Mass 406.911 g·mol−1
Heat of Formation 493.8 ± 16.7 kJ·mol−1
Dipole Moment 4.55 ± 1.08 D
Volume 475.05 Å 3
Surface Area 376.46 Å 2
HOMO Energy -8.39 ± 0.55 eV
LUMO Energy -0.91 ± eV
Point Group Symmetry C1
Synonyms
  • 6h-(1,2,4)triazolo(4,3-a)(1,5)benzodiazepine, 8-chloro-1-methyl-5-(4-methyl-1-piperazinyl)-6-phenyl-
  • 8-chloro-1-methyl-5-(4-methyl-1-piperazinyl)-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
  • 8-chloro-1-methyl-5-(4-methylpiperazin-1-yl)-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
CAS Number(s)
  • 153901-56-5
InChIKey IVTYOJOLKCTFCX-UHFFFAOYSA-N
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Elements H C N Cl