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5-(3,4-Dimethyl-phenoxymethyl)-4-phenyl-4H-[1,2,4]triazole-3-thiol

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

5-(3,4-Dimethyl-phenoxymethyl)-4-phenyl-4H-[1,2,4]triazole-3-thiol
SpectraBase Compound ID 38B1SRKB8Hs
InChI InChI=1S/C17H17N3OS/c1-12-8-9-15(10-13(12)2)21-11-16-18-19-17(22)20(16)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,19,22)
InChIKey XKOMOXOMLWWMDO-UHFFFAOYSA-N
Mol Weight 311.4 g/mol
Molecular Formula C17H17N3OS
Exact Mass 311.109233 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID F6Oirv7vLLD
Name 5-(3,4-Dimethyl-phenoxymethyl)-4-phenyl-4H-[1,2,4]triazole-3-thiol
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 311.109233352 u
Formula C17H17N3OS
InChI InChI=1S/C17H17N3OS/c1-12-8-9-15(10-13(12)2)21-11-16-18-19-17(22)20(16)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,19,22)
InChIKey XKOMOXOMLWWMDO-UHFFFAOYSA-N
Molecular Weight 311.403 g/mol
SMILES C1=CC=C(N2C(=NN=C2COC=2C=C(C)C(C)=CC2)S)C=C1