3-Methyl-1-Phenyl-6-(Trifluoromethyl)-1,2-Dihydro-4H-Pyrazolo[3,4-D]Pyrimidine-4-Thione

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Formula C13H9F3N4S
IUPAC Name 3-methyl-1-phenyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-1,2-diium-4-thione
Molecular Mass 310.298 g·mol−1
Heat of Formation -92.2 ± 16.7 kJ·mol−1
Dipole Moment 10.90 ± 1.08 D
Volume 323.72 Å 3
Surface Area 293.97 Å 2
HOMO Energy -8.63 ± 0.55 eV
LUMO Energy -2.39 ± eV
Point Group Symmetry C1
Synonyms
  • 1-phenyl-3-methyl-6-trifluoromethyl-pyrazolo(3,4-d)pyrimidine-4(5h)thione
  • f-ppt
CAS Number(s)
  • 102989-83-3
InChIKey OANCKSSPIAVFPA-UHFFFAOYSA-N
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