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{[5-(2-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

View entire compound with spectra: 2 NMR

{[5-(2-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
SpectraBase Compound ID HRp4ZKfVujA
InChI InChI=1S/C16H12ClN3O2S/c17-13-9-5-4-8-12(13)15-18-19-16(23-10-14(21)22)20(15)11-6-2-1-3-7-11/h1-9H,10H2,(H,21,22)
InChIKey IQLKTILSOWLTFX-UHFFFAOYSA-N
Mol Weight 345.8 g/mol
Molecular Formula C16H12ClN3O2S
Exact Mass 345.033876 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1lQqasfUifY
Name {[5-(2-Chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 345.033875510 u
Formula C16H12ClN3O2S
InChI InChI=1S/C16H12ClN3O2S/c17-13-9-5-4-8-12(13)15-18-19-16(23-10-14(21)22)20(15)11-6-2-1-3-7-11/h1-9H,10H2,(H,21,22)
InChIKey IQLKTILSOWLTFX-UHFFFAOYSA-N
Molecular Weight 345.804 g/mol
SMILES OC(CSC=1N(C(=NN1)C1=C(Cl)C=CC=C1)C1=CC=CC=C1)=O