(1E)-1-(2-Methoxyphenyl)-4,4-Dimethyl-1-(1H-1,2,4-Triazol-1-Yl)-1-Penten-3-One

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Properties Simple | Detailed

Formula C16H19N3O2
IUPAC Name (e)-1-(4-aza-1-azonia-2-azanidacyclopenta-3,5-dien-1-yl)-1-(2-methoxyphenyl)-4,4-dimethyl-pent-1-en-3-one
Molecular Mass 285.341 g·mol−1
Heat of Formation -0.2 ± 16.7 kJ·mol−1
Dipole Moment 2.11 ± 1.08 D
Volume 362.77 Å 3
Surface Area 303.49 Å 2
HOMO Energy -9.49 ± 0.55 eV
LUMO Energy -0.73 ± eV
Point Group Symmetry C1
Synonyms
  • (e)-1-(2-methoxyphenyl)-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pent-1-en-3-one
  • 1-(2-methoxyphenyl)-4,4-dimethyl-1-(1,2,4-triazol-1-yl)-1-penten-3-one
  • 1-penten-3-one, 1-(2-methoxyphenyl)-4,4-dimethyl-1-(1h-1,2,4-triazol-1-yl)-
  • gamma-ketotriazole
CAS Number(s)
  • 66627-72-3
InChIKey TWPGQBODBSWGNI-UKTHLTGXSA-N
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