(2S)-4-(4-Chlorophenyl)-2-Phenyl-2-(1H-1,2,4-Triazol-1-Ylmethyl)Butanenitrile

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Properties Simple | Detailed

Formula C19H17ClN4
IUPAC Name (2s)-2-(4-aza-1-azonia-2-azanidacyclopenta-3,5-dien-1-ylmethyl)-4-(4-chlorophenyl)-2-phenyl-butanenitrile
Molecular Mass 336.818 g·mol−1
Heat of Formation 462.7 ± 16.7 kJ·mol−1
Dipole Moment 2.92 ± 1.08 D
Volume 406.8 Å 3
Surface Area 340.3 Å 2
HOMO Energy -9.76 ± 0.55 eV
LUMO Energy -0.40 ± eV
Point Group Symmetry C1
InChIKey RQDJADAKIFFEKQ-LJQANCHMSA-N
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Elements H C N Cl