4-(5-Chloro-2-Hydroxyphenyl)-5-(3,5-Bis(Trifluoromethyl)Phenyl)-2,4-Dihydro-3H-1,2,4-Triazol-3-One

Molecule SVG Image

Properties Simple | Detailed

Formula C16H8ClF6N3O2
IUPAC Name 5-[3,5-bis(trifluoromethyl)phenyl]-4-(5-chloro-2-hydroxy-phenyl)-1,2,4-triazole-2,4-diium-3-one
Molecular Mass 423.697 g·mol−1
Heat of Formation -1320.9 ± 16.7 kJ·mol−1
Dipole Moment 3.58 ± 1.08 D
Volume 415.76 Å 3
Surface Area 333.65 Å 2
HOMO Energy -9.60 ± 0.55 eV
LUMO Energy 1.42 ± eV
Point Group Symmetry C1
Synonyms
  • 5-[3,5-bis(trifluoromethyl)phenyl]-4-(5-chloro-2-hydroxy-phenyl)-2h-1,2,4-triazol-3-one
  • 5-[3,5-bis(trifluoromethyl)phenyl]-4-(5-chloro-2-hydroxyphenyl)-2h-1,2,4-triazol-3-one
InChIKey BNYUSNMOFGIAGK-UHFFFAOYSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements C F H Cl O N