| SpectraBase Spectrum ID |
CuqsCIYyheS |
| Name |
1-[3-(1,3-Benzodioxol-5-yl)-4-(4-chlorophenyl)-2-(4-methoxyphenyl)-3H-1,2,4-triazol-5-yl]ethanone |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
449.114233832 u |
| Formula |
C24H20ClN3O4 |
| InChI |
InChI=1S/C24H20ClN3O4/c1-15(29)23-26-28(19-8-10-20(30-2)11-9-19)24(27(23)18-6-4-17(25)5-7-18)16-3-12-21-22(13-16)32-14-31-21/h3-13,24H,14H2,1-2H3 |
| InChIKey |
FEYFTAFHGVHWOO-UHFFFAOYSA-N |
| Molecular Weight |
449.894 g/mol |
| SMILES |
COC1=CC=C(N2C(N(C(=N2)C(=O)C)C=2C=CC(=CC2)Cl)C2=CC=3OCOC3C=C2)C=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.860919 |
![1-[3-(1,3-benzodioxol-5-yl)-4-(4-chlorophenyl)-2-(4-methoxyphenyl)-3H-1,2,4-triazol-5-yl]ethanone](/api/spectrum/CuqsCIYyheS/structure.png?h=300&w=458 "1-[3-(1,3-benzodioxol-5-yl)-4-(4-chlorophenyl)-2-(4-methoxyphenyl)-3H-1,2,4-triazol-5-yl]ethanone")
