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5-(p-tert-butylphenyl)-4-(p-chlorophenyl)-4H-1,2,4-triazole-3-thiol

View entire compound with spectra: 2 NMR, and 1 FTIR

5-(p-tert-butylphenyl)-4-(p-chlorophenyl)-4H-1,2,4-triazole-3-thiol
SpectraBase Compound ID 5ukyTt1uXD0
InChI InChI=1S/C18H18ClN3S/c1-18(2,3)13-6-4-12(5-7-13)16-20-21-17(23)22(16)15-10-8-14(19)9-11-15/h4-11H,1-3H3,(H,21,23)
InChIKey XKULROXVGOGMDR-UHFFFAOYSA-N
Mol Weight 343.88 g/mol
Molecular Formula C18H18ClN3S
Exact Mass 343.090996 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DINu569aXpG
Name 5-(p-Tert-butylphenyl)-4-(p-chlorophenyl)-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 343.090996466 u
Formula C18H18ClN3S
InChI InChI=1S/C18H18ClN3S/c1-18(2,3)13-6-4-12(5-7-13)16-20-21-17(23)22(16)15-10-8-14(19)9-11-15/h4-11H,1-3H3,(H,21,23)
InChIKey XKULROXVGOGMDR-UHFFFAOYSA-N
Molecular Weight 343.876 g/mol
SMILES SC1=NN=C(N1C=1C=CC(=CC1)Cl)C1=CC=C(C=C1)C(C)(C)C