Ethanamine, 2-((8-Chloro-1-Methyl-6-Phenyl-6H-(1,2,4)Triazolo(4,3-A)(1,5)Benzodiazepin-5-Yl)Thio)-N,N-Dimethyl-

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Properties Simple | Detailed

Formula C21H22ClN5S
IUPAC Name 2-[(8-chloro-1-methyl-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-6,11-diium-5-yl)sulfanyl]-n,n-dimethyl-ethanamine
Molecular Mass 411.951 g·mol−1
Heat of Formation 482.0 ± 16.7 kJ·mol−1
Dipole Moment 5.47 ± 1.08 D
Volume 484.2 Å 3
Surface Area 391.05 Å 2
HOMO Energy -8.64 ± 0.55 eV
LUMO Energy -1.18 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[(8-chloro-1-methyl-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)sulfanyl]-n,n-dimethyl-ethanamine
  • 2-[(8-chloro-1-methyl-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)sulfanyl]-n,n-dimethylethanamine
  • 2-[(8-chloro-1-methyl-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)thio]-n,n-dimethylethanamine
  • 2-[(8-chloro-1-methyl-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)thio]ethyl-dimethyl-amine
CAS Number(s)
  • 153901-48-5
InChIKey SEHDRNYESKPGDH-UHFFFAOYSA-N
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Elements H S N C Cl