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Benzoic acid, 2-[[2-[[4-(2-propenyl)-4H-1,2,4-triazol-3-yl]thio]acetyl]amino]-, methyl ester

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Benzoic acid, 2-[[2-[[4-(2-propenyl)-4H-1,2,4-triazol-3-yl]thio]acetyl]amino]-, methyl ester
SpectraBase Compound ID KoIXZjyAK0f
InChI InChI=1S/C15H16N4O3S/c1-3-8-19-10-16-18-15(19)23-9-13(20)17-12-7-5-4-6-11(12)14(21)22-2/h3-7,10H,1,8-9H2,2H3,(H,17,20)
InChIKey XVPVZSLKYJEDCM-UHFFFAOYSA-N
Mol Weight 332.38 g/mol
Molecular Formula C15H16N4O3S
Exact Mass 332.094312 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID C5p1Y3nEn0v
Name Benzoic acid, 2-[[2-[[4-(2-propenyl)-4H-1,2,4-triazol-3-yl]thio]acetyl]amino]-, methyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 332.094311562 u
Formula C15H16N4O3S
InChI InChI=1S/C15H16N4O3S/c1-3-8-19-10-16-18-15(19)23-9-13(20)17-12-7-5-4-6-11(12)14(21)22-2/h3-7,10H,1,8-9H2,2H3,(H,17,20)
InChIKey XVPVZSLKYJEDCM-UHFFFAOYSA-N
Molecular Weight 332.378 g/mol
SMILES C=CCN1C=NN=C1SCC(NC1=C(C(OC)=O)C=CC=C1)=O