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Methyl 2-(benzoylamino)-3-[3'-(phenylcarbamoyl)-5'-oxo-1'-phenyl-[1,2,4]-triazolo[4,3-a]pyrimidin-7'-yl]aminopropenoate
SpectraBase Compound ID Lsj9ENkaOEE
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
Mol Weight 549.55 g/mol
Molecular Formula C29H23N7O5
Exact Mass 549.176067 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID DhLEW9hkHcR
Name Methyl 2-(benzoylamino)-3-[3'-(phenylcarbamoyl)-5'-oxo-1'-phenyl-[1,2,4]-triazolo[4,3-a]pyrimidin-7'-yl]aminopropenoate
Alternate Name(s) Methyl (2E)-3-{[3-(anilinocarbonyl)-5-oxo-1-phenyl-1,5-dihydro[1,2,4]triazolo[4,3-a]pyrimidin-7-yl]amino}-2-(benzoylamino)-2-propenoate Methyl 2-(benzoylamino)-3-[3'-(phenylcarbamoyl)-1'-phenyl-[1,2,4]-triazolo[4,3-a]pyrimidin-7'-yl]aminopropenoate
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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 N(\C=C\(NC(=O)c1ccccc1)C(=O)OC)C=1N=C2N(C(C(Nc3ccccc3)=O)=NN2c2ccccc2)C(C1)=O
SPLASH splash10-014l-9921080000-a35017f3fb9c54b8cc6a
Source of Spectrum AH-133-1302-12
Wiley ID 1546761