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

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2-{[4-(2-furylmethyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methoxyphenyl)ethanone
SpectraBase Compound ID 4ySy57tfTpx
InChI InChI=1S/C21H18N4O3S/c1-27-17-8-6-15(7-9-17)19(26)14-29-21-24-23-20(16-4-2-10-22-12-16)25(21)13-18-5-3-11-28-18/h2-12H,13-14H2,1H3
InChIKey QEAFTOMVCPYDFX-UHFFFAOYSA-N
Mol Weight 406.46 g/mol
Molecular Formula C21H18N4O3S
Exact Mass 406.109962 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7q2mAOYUbcc
Name 2-{[4-(2-Furylmethyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methoxyphenyl)ethanone
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 406.109961627 u
Formula C21H18N4O3S
InChI InChI=1S/C21H18N4O3S/c1-27-17-8-6-15(7-9-17)19(26)14-29-21-24-23-20(16-4-2-10-22-12-16)25(21)13-18-5-3-11-28-18/h2-12H,13-14H2,1H3
InChIKey QEAFTOMVCPYDFX-UHFFFAOYSA-N
Molecular Weight 406.460 g/mol
SMILES C1=CN=CC(C=2N(C(=NN2)SCC(C=2C=CC(=CC2)OC)=O)CC=2OC=CC2)=C1