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N-(2-ethyl-6-methylphenyl)-2-{[5-(3-methylphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
SpectraBase Compound ID 71MFdF1n0ul
InChI InChI=1S/C27H28N4OS/c1-5-21-10-7-9-20(4)25(21)28-24(32)17-33-27-30-29-26(22-11-6-8-19(3)16-22)31(27)23-14-12-18(2)13-15-23/h6-16H,5,17H2,1-4H3,(H,28,32)
InChIKey PEAQVYFPTPKJII-UHFFFAOYSA-N
Mol Weight 456.61 g/mol
Molecular Formula C27H28N4OS
Exact Mass 456.198383 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 34D7kMLAsQF
Name N-(2-Ethyl-6-methylphenyl)-2-{[5-(3-methylphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 456.198382711 u
Formula C27H28N4OS
InChI InChI=1S/C27H28N4OS/c1-5-21-10-7-9-20(4)25(21)28-24(32)17-33-27-30-29-26(22-11-6-8-19(3)16-22)31(27)23-14-12-18(2)13-15-23/h6-16H,5,17H2,1-4H3,(H,28,32)
InChIKey PEAQVYFPTPKJII-UHFFFAOYSA-N
Molecular Weight 456.608 g/mol
SMILES N(C1=C(C=CC=C1CC)C)C(CSC=1N(C(=NN1)C=1C=C(C)C=CC1)C1=CC=C(C=C1)C)=O