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s-Triazole-2-thiol, 5-(4-biphenylyloxymethyl)-1-phenyl-

View entire compound with spectra: 2 NMR, and 1 MS (GC)

s-Triazole-2-thiol, 5-(4-biphenylyloxymethyl)-1-phenyl-
SpectraBase Compound ID 9zddMz7A6hP
InChI InChI=1S/C21H17N3OS/c26-21-23-22-20(24(21)18-9-5-2-6-10-18)15-25-19-13-11-17(12-14-19)16-7-3-1-4-8-16/h1-14H,15H2,(H,23,26)
InChIKey YMTCAUNMUYRNKD-UHFFFAOYSA-N
Mol Weight 359.45 g/mol
Molecular Formula C21H17N3OS
Exact Mass 359.109233 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3nmdXtrfqQ7
Name S-Triazole-2-thiol, 5-(4-biphenylyloxymethyl)-1-phenyl-
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 359.109233352 u
Formula C21H17N3OS
InChI InChI=1S/C21H17N3OS/c26-21-23-22-20(24(21)18-9-5-2-6-10-18)15-25-19-13-11-17(12-14-19)16-7-3-1-4-8-16/h1-14H,15H2,(H,23,26)
InChIKey YMTCAUNMUYRNKD-UHFFFAOYSA-N
Molecular Weight 359.447 g/mol
SMILES C1=CC=C(C2=CC=C(OCC=3N(C(=NN3)S)C=3C=CC=CC3)C=C2)C=C1