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

View entire compound with spectra: 2 NMR

2-{[5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
SpectraBase Compound ID 79PWuX4ekTG
InChI InChI=1S/C22H16ClN3OS/c23-18-13-11-17(12-14-18)21-24-25-22(26(21)19-9-5-2-6-10-19)28-15-20(27)16-7-3-1-4-8-16/h1-14H,15H2
InChIKey ZUKQJBGUHAANAU-UHFFFAOYSA-N
Mol Weight 405.9 g/mol
Molecular Formula C22H16ClN3OS
Exact Mass 405.070261 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KdS3Y0xtt4Y
Name 2-{[5-(4-Chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 405.070261020 u
Formula C22H16ClN3OS
InChI InChI=1S/C22H16ClN3OS/c23-18-13-11-17(12-14-18)21-24-25-22(26(21)19-9-5-2-6-10-19)28-15-20(27)16-7-3-1-4-8-16/h1-14H,15H2
InChIKey ZUKQJBGUHAANAU-UHFFFAOYSA-N
Molecular Weight 405.903 g/mol
SMILES C=1C=CC(C(CSC=2N(C(=NN2)C=2C=CC(Cl)=CC2)C=2C=CC=CC2)=O)=CC1