| SpectraBase Spectrum ID |
iU1TSyb079 |
| Name |
Methyl 2-(benzoylamino)-3-[3'-(phenylcarbamoyl)-5'-oxo-1'-phenyl-[1,2,4]-triazolo[4,3-A]pyrimidin-7'-yl]aminopropenoate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
549.176066864 u |
| Formula |
C29H23N7O5 |
| InChI |
InChI=1S/C29H23N7O5/c1-41-28(40)22(32-26(38)19-11-5-2-6-12-19)18-30-23-17-24(37)35-25(27(39)31-20-13-7-3-8-14-20)34-36(29(35)33-23)21-15-9-4-10-16-21/h2-18,30H,1H3,(H,31,39)(H,32,38)/b22-18+ |
| InChIKey |
MKTWBRNVIRBAKU-RELWKKBWSA-N |
| Molecular Weight |
549.547 g/mol |
| SMILES |
C=1(N2C(N(N1)C1=CC=CC=C1)=NC(=CC2=O)N\C=C/(NC(=O)C=1C=CC=CC1)C(=O)OC)C(NC1=CC=CC=C1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.944078 |
![Methyl 2-(benzoylamino)-3-[3'-(phenylcarbamoyl)-5'-oxo-1'-phenyl-[1,2,4]-triazolo[4,3-a]pyrimidin-7'-yl]aminopropenoate](/api/spectrum/iU1TSyb079/structure.png?h=300&w=458 "Methyl 2-(benzoylamino)-3-[3'-(phenylcarbamoyl)-5'-oxo-1'-phenyl-[1,2,4]-triazolo[4,3-a]pyrimidin-7'-yl]aminopropenoate")
