N,N-Diethyl-3-Mesitylsulfonyl-1H-1,2,4-Triazole-1-Carboxamide

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Formula C16H22N4O3S
IUPAC Name n,n-diethyl-3-(2,4,6-trimethylphenyl)sulfonyl-4-aza-1-azonia-2-azanidacyclopenta-3,5-diene-1-carboxamide
Molecular Mass 350.436 g·mol−1
Heat of Formation -324.2 ± 16.7 kJ·mol−1
Dipole Moment 9.76 ± 1.08 D
Volume 412.95 Å 3
Surface Area 332.33 Å 2
HOMO Energy -9.58 ± 0.55 eV
LUMO Energy -0.62 ± eV
Point Group Symmetry C1
Synonyms
  • 1h-1,2,4-triazole-1-carboxamide, n,n-diethyl-3-mesitylsulfonyl-
  • cafenstrole
  • n,n-diethyl-3-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole-1-carboxamide
CAS Number(s)
  • 125306-83-4
InChIKey HFEJHAAIJZXXRE-UHFFFAOYSA-N
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