| SpectraBase Spectrum ID |
AZ7cQOyM95W |
| Name |
5-(4-Chlorobenzyl)-4-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-yl)-2,4-dihydro-3H-1,2,4-triazole-3-one |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
395.114902538 u |
| Formula |
C20H18ClN5O2 |
| InChI |
InChI=1S/C20H18ClN5O2/c1-13-18(19(27)26(24(13)2)16-6-4-3-5-7-16)25-17(22-23-20(25)28)12-14-8-10-15(21)11-9-14/h3-11H,12H2,1-2H3,(H,23,28) |
| InChIKey |
GMKYVTPHHGJUHE-UHFFFAOYSA-N |
| Molecular Weight |
395.850 g/mol |
| SMILES |
C=1(N2C(=NNC2=O)CC2=CC=C(C=C2)Cl)C(N(C2=CC=CC=C2)N(C1C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.953836 |
