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{[4-Butyl-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid

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{[4-Butyl-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid
SpectraBase Compound ID IJIAucB6XEr
InChI InChI=1S/C17H23N3O5S/c1-5-6-7-20-16(18-19-17(20)26-10-14(21)22)11-8-12(23-2)15(25-4)13(9-11)24-3/h8-9H,5-7,10H2,1-4H3,(H,21,22)
InChIKey CRQGVUGDOGRMQE-UHFFFAOYSA-N
Mol Weight 381.45 g/mol
Molecular Formula C17H23N3O5S
Exact Mass 381.135842 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Es78CbIoW49
Name {[4-Butyl-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 381.135842022 u
Formula C17H23N3O5S
InChI InChI=1S/C17H23N3O5S/c1-5-6-7-20-16(18-19-17(20)26-10-14(21)22)11-8-12(23-2)15(25-4)13(9-11)24-3/h8-9H,5-7,10H2,1-4H3,(H,21,22)
InChIKey CRQGVUGDOGRMQE-UHFFFAOYSA-N
Molecular Weight 381.447 g/mol
SMILES OC(=O)CSC=1N(C(=NN1)C1=CC(=C(C(=C1)OC)OC)OC)CCCC