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2-{[4-allyl-5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-fluorophenyl)ethanone

View entire compound with spectra: 2 NMR

2-{[4-allyl-5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-fluorophenyl)ethanone
SpectraBase Compound ID 2lZfErvdhJM
InChI InChI=1S/C19H15ClFN3OS/c1-2-11-24-18(14-3-7-15(20)8-4-14)22-23-19(24)26-12-17(25)13-5-9-16(21)10-6-13/h2-10H,1,11-12H2
InChIKey VRMGPRSTVWNMJI-UHFFFAOYSA-N
Mol Weight 387.86 g/mol
Molecular Formula C19H15ClFN3OS
Exact Mass 387.060839 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BMtCL6jloUS
Name 2-{[4-Allyl-5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-fluorophenyl)ethanone
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 387.060839151 u
Formula C19H15ClFN3OS
InChI InChI=1S/C19H15ClFN3OS/c1-2-11-24-18(14-3-7-15(20)8-4-14)22-23-19(24)26-12-17(25)13-5-9-16(21)10-6-13/h2-10H,1,11-12H2
InChIKey VRMGPRSTVWNMJI-UHFFFAOYSA-N
Molecular Weight 387.860 g/mol
SMILES C=1C=C(C=2N(C(=NN2)SCC(C=2C=CC(=CC2)F)=O)CC=C)C=CC1Cl