Ethyl (2S)-2-Chloro-3-{2-Chloro-5-[4-(Difluoromethyl)-3-Methyl-5-Oxo-4,5-Dihydro-1H-1,2,4-Triazol-1-Yl]-4-Fluorophenyl}Propanoate

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Properties Simple | Detailed

Formula C15H14Cl2F3N3O3
IUPAC Name ethyl (2s)-2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazole-1,4-diium-1-yl]-4-fluoro-phenyl]propanoate
Molecular Mass 412.191 g·mol−1
Heat of Formation -1016.1 ± 16.7 kJ·mol−1
Dipole Moment 4.56 ± 1.08 D
Volume 416.58 Å 3
Surface Area 339.7 Å 2
HOMO Energy -9.43 ± 0.55 eV
LUMO Energy -1.08 ± eV
Point Group Symmetry C1
InChIKey MLKCGVHIFJBRCD-JTQLQIEISA-N
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Elements C F H Cl O N