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

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2-{[4-allyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-fluorophenyl)ethanone
SpectraBase Compound ID 3jwcAktslBI
InChI InChI=1S/C20H18FN3O2S/c1-3-12-24-19(15-6-10-17(26-2)11-7-15)22-23-20(24)27-13-18(25)14-4-8-16(21)9-5-14/h3-11H,1,12-13H2,2H3
InChIKey KBKSNLYRIOYQPX-UHFFFAOYSA-N
Mol Weight 383.44 g/mol
Molecular Formula C20H18FN3O2S
Exact Mass 383.110376 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IYatraBpbtl
Name 2-{[4-Allyl-5-(4-methoxyphenyl)-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 383.110376167 u
Formula C20H18FN3O2S
InChI InChI=1S/C20H18FN3O2S/c1-3-12-24-19(15-6-10-17(26-2)11-7-15)22-23-20(24)27-13-18(25)14-4-8-16(21)9-5-14/h3-11H,1,12-13H2,2H3
InChIKey KBKSNLYRIOYQPX-UHFFFAOYSA-N
Molecular Weight 383.441 g/mol
SMILES COC=1C=CC(C=2N(C(=NN2)SCC(C=2C=CC(=CC2)F)=O)CC=C)=CC1