(2R,3R)-1-(4-Chlorophenyl)-4,4-Dimethyl-2-(1H-1,2,4-Triazol-1-Yl)-3-Pentanol

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Properties Simple | Detailed

Formula C15H20ClN3O
IUPAC Name (2r,3r)-2-(4-aza-1-azonia-2-azanidacyclopenta-3,5-dien-1-yl)-1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-ol
Molecular Mass 293.792 g·mol−1
Heat of Formation -34.4 ± 16.7 kJ·mol−1
Dipole Moment 4.43 ± 1.08 D
Volume 363.72 Å 3
Surface Area 302.23 Å 2
HOMO Energy -9.68 ± 0.55 eV
LUMO Energy -0.35 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,3r)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
  • 1h-1,2,4-triazole-1-ethanol, beta-((4-chlorophenyl)methyl)-alpha-(1,1-dimethylethyl)-, (r-(r*,r*))-
  • alpha-tert-butyl-beta-(4-chlorobenzyl)-1h-1,2,4-triazole-1-ethanol
CAS Number(s)
  • 82336-55-8
InChIKey RMOGWMIKYWRTKW-KGLIPLIRSA-N
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Elements H C N O Cl