2-Methyl-2-(4-{3-[1-(4-Methylbenzyl)-5-Oxo-2,5-Dihydro-1H-1,2,4-Triazol-3-Yl]Propyl}Phenoxy)Propanoic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C23H27N3O4
IUPAC Name 2-methyl-2-[4-[3-[5-oxo-1-(p-tolylmethyl)-1,2,4-triazole-1,2-diium-3-yl]propyl]phenoxy]propanoic acid
Molecular Mass 409.478 g·mol−1
Heat of Formation -473.7 ± 16.7 kJ·mol−1
Dipole Moment 7.15 ± 1.08 D
Volume 503.58 Å 3
Surface Area 383.03 Å 2
HOMO Energy -9.43 ± 0.55 eV
LUMO Energy -0.56 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[4-[3-[5-keto-1-(4-methylbenzyl)-2h-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methyl-propionic acid
  • 2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-2h-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
  • ly-518674
  • ly-674
InChIKey PNHFDVSKDSLUFH-UHFFFAOYSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O N