(1R,2S)-2-(5-Thioxo-2,5-Dihydro-1H-1,2,4-Triazol-3-Yl)Cyclohexanecarboxylic Acid

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Properties Simple | Detailed

Formula C9H13N3O2S
IUPAC Name (1r,2s)-2-(5-thioxo-1,2,4-triazole-1,4-diium-3-yl)cyclohexanecarboxylic acid
Molecular Mass 227.283 g·mol−1
Heat of Formation -261.0 ± 16.7 kJ·mol−1
Dipole Moment 7.18 ± 1.08 D
Volume 257.29 Å 3
Surface Area 235.65 Å 2
HOMO Energy -8.29 ± 0.55 eV
LUMO Energy 2.80 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,2s)-2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
  • (1r,2s)-2-(5-thioxo-1,2-dihydro-1,2,4-triazol-3-yl)-1-cyclohexanecarboxylic acid
  • (1r,2s)-2-(5-thioxo-1,2-dihydro-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
InChIKey DYLXWYPNDHPRPQ-NTSWFWBYSA-N
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