(1S,2R)-1-(4-Biphenylyloxy)-3,3-Dimethyl-1-(1H-1,2,4-Triazol-1-Yl)-2-Butanol

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Properties Simple | Detailed

Formula C20H23N3O2
IUPAC Name (1s,2r)-1-(4-aza-1-azonia-2-azanidacyclopenta-3,5-dien-1-yl)-3,3-dimethyl-1-(4-phenylphenoxy)butan-2-ol
Molecular Mass 337.416 g·mol−1
Heat of Formation -24.1 ± 16.7 kJ·mol−1
Dipole Moment 3.34 ± 1.08 D
Volume 420.42 Å 3
Surface Area 355.96 Å 2
HOMO Energy -9.27 ± 0.55 eV
LUMO Energy -0.41 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,2r)-3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol
CAS Number(s)
  • 98169-49-4
InChIKey VGPIBGGRCVEHQZ-OALUTQOASA-N
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