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4H-1,2,4-triazole-3-thiol, 4-(4-chlorophenyl)-5-(3,5-dimethoxyphenyl)-

View entire compound with spectra: 2 NMR

4H-1,2,4-triazole-3-thiol, 4-(4-chlorophenyl)-5-(3,5-dimethoxyphenyl)-
SpectraBase Compound ID yHXqDclX6t
InChI InChI=1S/C16H14ClN3O2S/c1-21-13-7-10(8-14(9-13)22-2)15-18-19-16(23)20(15)12-5-3-11(17)4-6-12/h3-9H,1-2H3,(H,19,23)
InChIKey ADDBGIGHPMALQH-UHFFFAOYSA-N
Mol Weight 347.82 g/mol
Molecular Formula C16H14ClN3O2S
Exact Mass 347.049526 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DqeZ3yIhSCd
Name 4H-1,2,4-Triazole-3-thiol, 4-(4-chlorophenyl)-5-(3,5-dimethoxyphenyl)-
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 347.049525575 u
Formula C16H14ClN3O2S
InChI InChI=1S/C16H14ClN3O2S/c1-21-13-7-10(8-14(9-13)22-2)15-18-19-16(23)20(15)12-5-3-11(17)4-6-12/h3-9H,1-2H3,(H,19,23)
InChIKey ADDBGIGHPMALQH-UHFFFAOYSA-N
Molecular Weight 347.820 g/mol
SMILES SC=1N(C(=NN1)C1=CC(OC)=CC(=C1)OC)C=1C=CC(=CC1)Cl