| SpectraBase Spectrum ID |
5ROuTi31mkO |
| 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 |
| Comments |
Computed using HOSE algorithm |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
437.152160792 u |
| 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 |
CC(OC(C1=CC=C(NC(CSC=2N(C(=NN2)C=2C=NC=CC2)CC=C)=O)C=C1)=O)C |
![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](/api/spectrum/5ROuTi31mkO/structure.png?h=300&w=458 "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")
