| SpectraBase Spectrum ID |
4bt2NAs9Uxt |
| Name |
1-[3-[2-(2-Chlorobenzyl)oxy-3-methoxy-phenyl]-4-(4-morpholinophenyl)-2-(p-tolyl)-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 |
610.234683319 u |
| Formula |
C35H35ClN4O4 |
| InChI |
InChI=1S/C35H35ClN4O4/c1-24-11-13-29(14-12-24)40-35(30-8-6-10-32(42-3)33(30)44-23-26-7-4-5-9-31(26)36)39(34(37-40)25(2)41)28-17-15-27(16-18-28)38-19-21-43-22-20-38/h4-18,35H,19-23H2,1-3H3 |
| InChIKey |
AJASCCUDCCRERG-UHFFFAOYSA-N |
| Molecular Weight |
611.142 g/mol |
| SMILES |
C=1C=CC(COC2=C(C3N(C(=NN3C3=CC=C(C=C3)C)C(=O)C)C=3C=CC(N4CCOCC4)=CC3)C=CC=C2OC)=C(Cl)C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.869023 |
![1-[3-[2-(2-chlorobenzyl)oxy-3-methoxy-phenyl]-4-(4-morpholinophenyl)-2-(p-tolyl)-3H-1,2,4-triazol-5-yl]ethanone](/api/spectrum/4bt2NAs9Uxt/structure.png?h=300&w=458 "1-[3-[2-(2-chlorobenzyl)oxy-3-methoxy-phenyl]-4-(4-morpholinophenyl)-2-(p-tolyl)-3H-1,2,4-triazol-5-yl]ethanone")
