2-Bromo-4-(2-Chlorophenyl)-9-(Tetrahydro-2H-Pyran-4-Yl)-6H-Thieno[3,2-F][1,2,4]Triazolo[4,3-A][1,4]Diazepine

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Properties Simple | Detailed

Formula C19H16BrClN4OS
IUPAC Name 4-bromo-7-(2-chlorophenyl)-13-tetrahydropyran-4-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
Molecular Mass 463.779 g·mol−1
Heat of Formation 314.4 ± 16.7 kJ·mol−1
Dipole Moment 7.86 ± 1.08 D
Volume 452.13 Å 3
Surface Area 367.17 Å 2
HOMO Energy -9.58 ± 0.55 eV
LUMO Energy -1.60 ± eV
Point Group Symmetry C1
Synonyms
  • 6h-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,1)diazepine, 2-bromo-4-(2-chlorophenyl)-6a.7-dihydro-9-(tetrahydro-2h-pyran-4-yl)-
  • 8-bromo-6-(ortho-chlorophenyl)-1-tetrahydro-4-pyranyl-4h-5-triazolo(3,4-c)thieno(2,3-e)-1,4-diazepine
  • we 1008
  • we-1008
CAS Number(s)
  • 71547-95-0
InChIKey GALDCNVZNXARAF-UHFFFAOYSA-N
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Elements C Cl H O N S Br