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3-[(4-tert-butylbenzyl)sulfanyl]-4-(4-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazole

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3-[(4-tert-butylbenzyl)sulfanyl]-4-(4-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazole
SpectraBase Compound ID 411a8QWkpOm
InChI InChI=1S/C28H31N3O2S/c1-20-6-14-25(15-7-20)33-18-26-29-30-27(31(26)23-12-16-24(32-5)17-13-23)34-19-21-8-10-22(11-9-21)28(2,3)4/h6-17H,18-19H2,1-5H3
InChIKey UHALFABRDKLUKH-UHFFFAOYSA-N
Mol Weight 473.64 g/mol
Molecular Formula C28H31N3O2S
Exact Mass 473.213698 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LrCGPtXDh6h
Name 3-[(4-Tert-butylbenzyl)sulfanyl]-4-(4-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazole
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 473.213698422 u
Formula C28H31N3O2S
InChI InChI=1S/C28H31N3O2S/c1-20-6-14-25(15-7-20)33-18-26-29-30-27(31(26)23-12-16-24(32-5)17-13-23)34-19-21-8-10-22(11-9-21)28(2,3)4/h6-17H,18-19H2,1-5H3
InChIKey UHALFABRDKLUKH-UHFFFAOYSA-N
Molecular Weight 473.635 g/mol
SMILES COC=1C=CC(N2C(=NN=C2COC2=CC=C(C=C2)C)SCC=2C=CC(C(C)(C)C)=CC2)=CC1