For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

benzoic acid, 4-[[[[4-(2-propenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]acetyl]amino]-, 1-methylethyl ester

View entire compound with spectra: 1 NMR, and 1 MS (GC)

benzoic acid, 4-[[[[4-(2-propenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]acetyl]amino]-, 1-methylethyl ester
SpectraBase Compound ID 4MHWL67S56R
InChI InChI=1S/C22H23N5O3S/c1-4-12-27-20(17-6-5-11-23-13-17)25-26-22(27)31-14-19(28)24-18-9-7-16(8-10-18)21(29)30-15(2)3/h4-11,13,15H,1,12,14H2,2-3H3,(H,24,28)
InChIKey IYQXZMVJVZERLQ-UHFFFAOYSA-N
Mol Weight 437.52 g/mol
Molecular Formula C22H23N5O3S
Exact Mass 437.152161 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID 5p9aNO9LJLS
Name 4-[[1-oxo-2-[[4-prop-2-enyl-5-(3-pyridinyl)-1,2,4-triazol-3-yl]thio]ethyl]amino]benzoic acid propan-2-yl ester
Alternate Name(s) 4-[[2-[[4-allyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]thio]acetyl]amino]benzoic acid isopropyl ester isopropyl 4-[[2-[[4-allyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate Propan-2-yl 4-[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]benzoate Propan-2-yl 4-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C22H23N5O3S
InChI InChI=1S/C22H23N5O3S/c1-4-12-27-20(17-6-5-11-23-13-17)25-26-22(27)31-14-19(28)24-18-9-7-16(8-10-18)21(29)30-15(2)3/h4-11,13,15H,1,12,14H2,2-3H3,(H,24,28)
InChIKey IYQXZMVJVZERLQ-UHFFFAOYSA-N
Molecular Weight 437.518 g/mol
SMILES N(C(CSc1[n](c(nn1)-c1cnccc1)CC=C)=O)c1ccc(C(OC(C)C)=O)cc1
SPLASH splash10-0a4r-4980000000-db496aa8efac56bc7442
Wiley ID 1462723