3-[4-(2-Chlorophenyl)-6H-Thieno[3,2-F][1,2,4]Triazolo[4,3-A][1,4]Diazepin-2-Yl]-1-(4-Morpholinyl)-1-Propanone

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Formula C21H20ClN5O2S
IUPAC Name 3-[7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-1-morpholino-propan-1-one
Molecular Mass 441.934 g·mol−1
Heat of Formation 117.7 ± 16.7 kJ·mol−1
Dipole Moment 6.89 ± 1.08 D
Volume 492.71 Å 3
Surface Area 397.93 Å 2
HOMO Energy -9.46 ± 0.55 eV
LUMO Energy -1.49 ± eV
Point Group Symmetry C1
Synonyms
  • morpholine, 4-(3-(4-(2-chlorophenyl)-6h-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-2-yl)-1-oxopropyl)-
  • web 2105
CAS Number(s)
  • 105219-69-0
InChIKey FKULYJQHZKBYIP-UHFFFAOYSA-N
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