6-(2-Cyclohexylethyl)[1,3,4]Thiadiazolo[3,2-A][1,2,3]Triazolo[4,5-D]Pyrimidin-9(2H)-One

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Formula C13H16N6OS
IUPAC Name 11-(2-cyclohexylethyl)-10-thia-1,4,5,6,8,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6,8,11-tetraen-2-one
Molecular Mass 304.371 g·mol−1
Heat of Formation 307.0 ± 16.7 kJ·mol−1
Dipole Moment 2.47 ± 1.08 D
Volume 340.95 Å 3
Surface Area 313.28 Å 2
HOMO Energy -9.21 ± 0.55 eV
LUMO Energy 1.49 ± eV
Point Group Symmetry C1
Synonyms
  • (1,3,4)thiadiazolo(3,2-a)-1,2,3-triazolo(4,5-d)pyrimidin-9(1h)-one, 6-(2-cyclohexylethyl)-
  • (1,3,4)thiadiazolo(3,2-a)-1,2,3-triazolo(4,5-d)pyrimidin-9(1h)-one,6-(2-cyclohexylethyl)-
  • 6-(2-cyclohexylethyl)-(1,3,4)thiadiazolo(3,2-a)-1,2,3-triazolo(4,5-d)pyrimidin-9(1h)-one
  • ds 4574
  • ds-4574
CAS Number(s)
  • 118314-35-5
InChIKey ASIFEXZWAKYMRM-UHFFFAOYSA-N
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