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2-{[4-allyl-5-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-sec-butylphenyl)acetamide

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2-{[4-allyl-5-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-sec-butylphenyl)acetamide
SpectraBase Compound ID EdcUmDlSvzU
InChI InChI=1S/C23H25ClN4OS/c1-4-14-28-22(19-8-6-7-9-20(19)24)26-27-23(28)30-15-21(29)25-18-12-10-17(11-13-18)16(3)5-2/h4,6-13,16H,1,5,14-15H2,2-3H3,(H,25,29)
InChIKey XTKROYNLQYLBHO-UHFFFAOYSA-N
Mol Weight 440.99 g/mol
Molecular Formula C23H25ClN4OS
Exact Mass 440.14376 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6bCUjTSvnQF
Name 2-{[4-Allyl-5-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-sec-butylphenyl)acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 440.143760314 u
Formula C23H25ClN4OS
InChI InChI=1S/C23H25ClN4OS/c1-4-14-28-22(19-8-6-7-9-20(19)24)26-27-23(28)30-15-21(29)25-18-12-10-17(11-13-18)16(3)5-2/h4,6-13,16H,1,5,14-15H2,2-3H3,(H,25,29)
InChIKey XTKROYNLQYLBHO-UHFFFAOYSA-N
Molecular Weight 440.993 g/mol
SMILES N(C(CSC=1N(C(=NN1)C=1C(Cl)=CC=CC1)CC=C)=O)C=1C=CC(=CC1)C(CC)C