Isopropyl 3-{3-[3-Methoxy-5-(Trifluoromethyl)Phenyl]-1H-1,2,4-Triazol-1-Yl}Propanoate

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Properties Simple | Detailed

Formula C16H18F3N3O3
IUPAC Name isopropyl 3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-2-aza-1-azonia-4-azanidacyclopenta-2,5-dien-1-yl]propanoate
Molecular Mass 357.328 g·mol−1
Heat of Formation -955.4 ± 16.7 kJ·mol−1
Dipole Moment 6.27 ± 1.08 D
Volume 400.73 Å 3
Surface Area 373.57 Å 2
HOMO Energy -9.35 ± 0.55 eV
LUMO Energy 2.13 ± eV
Point Group Symmetry C1
InChIKey QJLVYXNWBWLHFD-UHFFFAOYSA-N
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