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2-({4-amino-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-bromo-4-methylphenyl)acetamide

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2-({4-amino-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-bromo-4-methylphenyl)acetamide
SpectraBase Compound ID JMlXBgu1YtQ
InChI InChI=1S/C18H17BrClN5O2S/c1-11-2-7-15(14(19)8-11)22-17(26)10-28-18-24-23-16(25(18)21)9-27-13-5-3-12(20)4-6-13/h2-8H,9-10,21H2,1H3,(H,22,26)
InChIKey YPVSXCXTDSRHJM-UHFFFAOYSA-N
Mol Weight 482.78 g/mol
Molecular Formula C18H17BrClN5O2S
Exact Mass 480.997487 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8QVs7i5cTBx
Name 2-({4-Amino-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-bromo-4-methylphenyl)acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 480.997486679 u
Formula C18H17BrClN5O2S
InChI InChI=1S/C18H17BrClN5O2S/c1-11-2-7-15(14(19)8-11)22-17(26)10-28-18-24-23-16(25(18)21)9-27-13-5-3-12(20)4-6-13/h2-8H,9-10,21H2,1H3,(H,22,26)
InChIKey YPVSXCXTDSRHJM-UHFFFAOYSA-N
Molecular Weight 482.784 g/mol
SMILES N(C(CSC=1N(C(=NN1)COC=1C=CC(=CC1)Cl)N)=O)C1=C(C=C(C=C1)C)Br