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

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2-{[4-allyl-5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3,5-dichlorophenyl)acetamide
SpectraBase Compound ID GnEndkY2MO2
InChI InChI=1S/C19H15Cl3N4OS/c1-2-7-26-18(12-3-5-13(20)6-4-12)24-25-19(26)28-11-17(27)23-16-9-14(21)8-15(22)10-16/h2-6,8-10H,1,7,11H2,(H,23,27)
InChIKey BQPXBLOBRXRIKC-UHFFFAOYSA-N
Mol Weight 453.78 g/mol
Molecular Formula C19H15Cl3N4OS
Exact Mass 452.003215 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6eTyWiDX5TH
Name 2-{[4-Allyl-5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3,5-dichlorophenyl)acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 452.003215392 u
Formula C19H15Cl3N4OS
InChI InChI=1S/C19H15Cl3N4OS/c1-2-7-26-18(12-3-5-13(20)6-4-12)24-25-19(26)28-11-17(27)23-16-9-14(21)8-15(22)10-16/h2-6,8-10H,1,7,11H2,(H,23,27)
InChIKey BQPXBLOBRXRIKC-UHFFFAOYSA-N
Molecular Weight 453.775 g/mol
SMILES N(C=1C=C(Cl)C=C(C1)Cl)C(CSC=1N(C(=NN1)C1=CC=C(C=C1)Cl)CC=C)=O