(7S)-6-Formyl-7-(1-Methyl-1H-1,2,3-Triazol-4-Yl)-4,7-Dihydro-1,4-Thiazepine-3-Carboxylic Acid

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Formula C10H10N4O3S
IUPAC Name (7s)-6-formyl-7-(1-methyltriazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid
Molecular Mass 266.276 g·mol−1
Heat of Formation -74.7 ± 16.7 kJ·mol−1
Dipole Moment 4.03 ± 1.08 D
Volume 285.31 Å 3
Surface Area 262.18 Å 2
HOMO Energy -8.25 ± 0.55 eV
LUMO Energy -0.93 ± eV
Point Group Symmetry C1
Synonyms
  • (7r)-6-formyl-7-(1-methyl-1h-1,2,3-triazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid
  • (7s)-6-formyl-7-(1-methyl-4-triazolyl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid
  • (7s)-6-methanoyl-7-(1-methyl-1,2,3-triazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid
  • 7-(1-methyl-1,2,3-triazol-4-yl)-6-formyl-2,7-dihydro-[1,4]thiazepine-3-carboxylic acid, brl42715, c6-(n1-methyl-1,2,3-triazolylmethylene)penem
InChIKey BCPHJDLBOJMWOD-VIFPVBQESA-N
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