| SpectraBase Spectrum ID |
LMFwsg2l8Rv |
| Name |
1-[4-(3-Chloranyl-4-piperidin-1-yl-phenyl)-3-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)-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 |
532.224118636 u |
| Formula |
C30H33ClN4O3 |
| InChI |
InChI=1S/C30H33ClN4O3/c1-20-8-11-23(12-9-20)35-30(22-10-15-27(37-3)28(18-22)38-4)34(29(32-35)21(2)36)24-13-14-26(25(31)19-24)33-16-6-5-7-17-33/h8-15,18-19,30H,5-7,16-17H2,1-4H3 |
| InChIKey |
GKJADMKNWIFAAO-UHFFFAOYSA-N |
| Molecular Weight |
533.072 g/mol |
| SMILES |
C1CCN(C=2C=CC(N3C(=NN(C3C=3C=C(OC)C(=CC3)OC)C=3C=CC(=CC3)C)C(=O)C)=CC2Cl)CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.818692 |
![1-[4-(3-chloranyl-4-piperidin-1-yl-phenyl)-3-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone](/api/spectrum/LMFwsg2l8Rv/structure.png?h=300&w=458 "1-[4-(3-chloranyl-4-piperidin-1-yl-phenyl)-3-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone")
