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3,3-dimethyl-1-{[5-(3-methylphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-2-butanone

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3,3-dimethyl-1-{[5-(3-methylphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-2-butanone
SpectraBase Compound ID DXj2rfmz1V7
InChI InChI=1S/C22H25N3OS/c1-15-9-11-18(12-10-15)25-20(17-8-6-7-16(2)13-17)23-24-21(25)27-14-19(26)22(3,4)5/h6-13H,14H2,1-5H3
InChIKey YWQSSPWYFQWTSM-UHFFFAOYSA-N
Mol Weight 379.52 g/mol
Molecular Formula C22H25N3OS
Exact Mass 379.171834 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7cQIJmeUoBY
Name 3,3-Dimethyl-1-{[5-(3-methylphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-2-butanone
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 379.171833610 u
Formula C22H25N3OS
InChI InChI=1S/C22H25N3OS/c1-15-9-11-18(12-10-15)25-20(17-8-6-7-16(2)13-17)23-24-21(25)27-14-19(26)22(3,4)5/h6-13H,14H2,1-5H3
InChIKey YWQSSPWYFQWTSM-UHFFFAOYSA-N
Molecular Weight 379.522 g/mol
SMILES CC=1C=CC(N2C(=NN=C2SCC(C(C)(C)C)=O)C=2C=C(C)C=CC2)=CC1