3-(2H-Tetrazol-5-Ylmethyl)-5,6,7,8-Tetrahydro[1]Benzothieno[2,3-D]Pyrimidin-4(3H)-One

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Properties Simple | Detailed

Formula C12H12N6OS
IUPAC Name 3-(2,3-diaza-1-azonia-4-azanidacyclopenta-2,5-dien-5-ylmethyl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-one
Molecular Mass 288.328 g·mol−1
Heat of Formation 287.1 ± 16.7 kJ·mol−1
Dipole Moment 5.37 ± 1.08 D
Volume 312.78 Å 3
Surface Area 281.55 Å 2
HOMO Energy -8.89 ± 0.55 eV
LUMO Energy -1.36 ± eV
Point Group Symmetry C1
Synonyms
  • 3-(2h-1,2,3,4-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[3,2-e]pyrimidin-4-one
  • 3-(2h-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-one
  • bas 12945004
InChIKey QSBQXAOOVSQABJ-UHFFFAOYSA-N
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