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3,5-Diphenyl-4-(2'-octyl)-4H-[1,2,4]-triazole

View entire compound with spectra: 1 NMR, and 1 MS (GC)

3,5-Diphenyl-4-(2'-octyl)-4H-[1,2,4]-triazole
SpectraBase Compound ID GtCXJqwBHKZ
InChI InChI=1S/C22H27N3/c1-3-4-5-8-13-18(2)25-21(19-14-9-6-10-15-19)23-24-22(25)20-16-11-7-12-17-20/h6-7,9-12,14-18H,3-5,8,13H2,1-2H3
InChIKey MBDUJJRXOHWSHJ-UHFFFAOYSA-N
Mol Weight 333.48 g/mol
Molecular Formula C22H27N3
Exact Mass 333.220498 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4CCBUNQjJDD
Name 3,5-Diphenyl-4-(2'-octyl)-4H-[1,2,4]-triazole
Comments Computed using HOSE algorithm
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Exact Mass 333.220497881 u
Formula C22H27N3
InChI InChI=1S/C22H27N3/c1-3-4-5-8-13-18(2)25-21(19-14-9-6-10-15-19)23-24-22(25)20-16-11-7-12-17-20/h6-7,9-12,14-18H,3-5,8,13H2,1-2H3
InChIKey MBDUJJRXOHWSHJ-UHFFFAOYSA-N
Molecular Weight 333.479 g/mol
SMILES C=1(N(C(=NN1)C1=CC=CC=C1)C(CCCCCC)C)C=1C=CC=CC1