| SpectraBase Spectrum ID |
4XYZSJqTZ5G |
| Name |
1-{[4-Allyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-3,3-dimethyl-2-butanone |
| Comments |
Computed using HOSE algorithm |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
329.156183546 u |
| Formula |
C18H23N3OS |
| InChI |
InChI=1S/C18H23N3OS/c1-6-10-21-16(14-9-7-8-13(2)11-14)19-20-17(21)23-12-15(22)18(3,4)5/h6-9,11H,1,10,12H2,2-5H3 |
| InChIKey |
JOURZSSIOVKVPF-UHFFFAOYSA-N |
| Molecular Weight |
329.462 g/mol |
| SMILES |
CC1=CC(C=2N(C(=NN2)SCC(C(C)(C)C)=O)CC=C)=CC=C1 |
![1-{[4-allyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-3,3-dimethyl-2-butanone](/api/spectrum/4XYZSJqTZ5G/structure.png?h=300&w=458 "1-{[4-allyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-3,3-dimethyl-2-butanone")
