N-[3-Fluoro-2'-(Methylsulfonyl)-4-Biphenylyl]-1-[3-(5-Oxo-2,5-Dihydro-1H-1,2,4-Triazol-3-Yl)Phenyl]-3-(Trifluoromethyl)-1H-Pyrazole-5-Carboxamide

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Properties Simple | Detailed

Formula C26H18F4N6O4S
IUPAC Name n-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-[3-(5-oxo-1,2,4-triazole-1,4-diium-3-yl)phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
Molecular Mass 586.518 g·mol−1
Heat of Formation -817.4 ± 16.7 kJ·mol−1
Dipole Moment 6.39 ± 1.08 D
Volume 601.89 Å 3
Surface Area 518.6 Å 2
HOMO Energy -9.51 ± 0.55 eV
LUMO Energy -1.72 ± eV
Point Group Symmetry C1
Synonyms
  • n-[2-fluoro-4-(2-mesylphenyl)phenyl]-2-[3-(5-keto-1,2-dihydro-1,2,4-triazol-3-yl)phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
  • n-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-[3-(5-oxo-1,2-dihydro-1,2,4-triazol-3-yl)phenyl]-5-(trifluoromethyl)-3-pyrazolecarboxamide
  • n-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-[3-(5-oxo-1,2-dihydro-1,2,4-triazol-3-yl)phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
InChIKey YIHPFOJBRPDMES-UHFFFAOYSA-N
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