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

View entire compound with spectra: 2 NMR

2-{[4-allyl-5-(anilinomethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
SpectraBase Compound ID JRO4RHVDEGb
InChI InChI=1S/C20H20N4OS/c1-2-13-24-19(14-21-17-11-7-4-8-12-17)22-23-20(24)26-15-18(25)16-9-5-3-6-10-16/h2-12,21H,1,13-15H2
InChIKey BQHHCYWTDNBDNX-UHFFFAOYSA-N
Mol Weight 364.47 g/mol
Molecular Formula C20H20N4OS
Exact Mass 364.135782 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GakeZw91ULP
Name 2-{[4-Allyl-5-(anilinomethyl)-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 364.135782453 u
Formula C20H20N4OS
InChI InChI=1S/C20H20N4OS/c1-2-13-24-19(14-21-17-11-7-4-8-12-17)22-23-20(24)26-15-18(25)16-9-5-3-6-10-16/h2-12,21H,1,13-15H2
InChIKey BQHHCYWTDNBDNX-UHFFFAOYSA-N
Molecular Weight 364.467 g/mol
SMILES N(CC=1N(C(=NN1)SCC(=O)C1=CC=CC=C1)CC=C)C=1C=CC=CC1