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

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2-({4-allyl-5-[(4-chloroanilino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-chlorophenyl)acetamide
SpectraBase Compound ID DSdJcLerqCf
InChI InChI=1S/C20H19Cl2N5OS/c1-2-11-27-18(12-23-15-9-7-14(21)8-10-15)25-26-20(27)29-13-19(28)24-17-6-4-3-5-16(17)22/h2-10,23H,1,11-13H2,(H,24,28)
InChIKey FOJWDYCGLLYXFJ-UHFFFAOYSA-N
Mol Weight 448.37 g/mol
Molecular Formula C20H19Cl2N5OS
Exact Mass 447.068737 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 69CJoJv0KTT
Name 2-({4-Allyl-5-[(4-chloroanilino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-chlorophenyl)acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 447.068736825 u
Formula C20H19Cl2N5OS
InChI InChI=1S/C20H19Cl2N5OS/c1-2-11-27-18(12-23-15-9-7-14(21)8-10-15)25-26-20(27)29-13-19(28)24-17-6-4-3-5-16(17)22/h2-10,23H,1,11-13H2,(H,24,28)
InChIKey FOJWDYCGLLYXFJ-UHFFFAOYSA-N
Molecular Weight 448.372 g/mol
SMILES N(C(CSC=1N(C(CNC=2C=CC(=CC2)Cl)=NN1)CC=C)=O)C1=C(Cl)C=CC=C1