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

View entire compound with spectra: 1 NMR, and 1 FTIR

{[4-Butyl-5-(p-chlorophenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid
SpectraBase Compound ID EvWyBPvvnF
InChI InChI=1S/C14H16ClN3O2S/c1-2-3-8-18-13(10-4-6-11(15)7-5-10)16-17-14(18)21-9-12(19)20/h4-7H,2-3,8-9H2,1H3,(H,19,20)
InChIKey ZSFVCESQPSAQHW-UHFFFAOYSA-N
Mol Weight 325.81 g/mol
Molecular Formula C14H16ClN3O2S
Exact Mass 325.065176 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1IaxwuAvs3q
Name {[4-Butyl-5-(p-chlorophenyl)-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 325.065175639 u
Formula C14H16ClN3O2S
InChI InChI=1S/C14H16ClN3O2S/c1-2-3-8-18-13(10-4-6-11(15)7-5-10)16-17-14(18)21-9-12(19)20/h4-7H,2-3,8-9H2,1H3,(H,19,20)
InChIKey ZSFVCESQPSAQHW-UHFFFAOYSA-N
Molecular Weight 325.814 g/mol
SMILES OC(=O)CSC=1N(C(=NN1)C1=CC=C(Cl)C=C1)CCCC