Acetate → 4-(5-acetyl-2-methylbenzyl)-5-methoxy-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

HRID 2122815Notes

Reaction equation

HRID 2122815 reaction equation
[Br:1][c:2]1[cH:3][cH:4][c:5]([CH3:18])[c:6]([CH2:7][n:8]2[c:9](=[O:16])[n:10]([CH3:15])[n:11][c:12]2[O:13][CH3:14])[cH:17]1.[C:19]([CH3:20])(=[O:21])[O-:22].[CH3:60][CH2:61][N:62]([CH2:63][CH3:64])[CH2:65][CH3:66].[CH3:68][N:69]([CH3:70])[CH:71]=[O:72].[CH:24]([O:25][CH2:26][CH2:27][CH2:28][CH3:29])=[CH2:30].[ClH:67].[O-:74][C:75]([CH3:76])=[O:77].[O-:78][C:79]([CH3:80])=[O:81].[Pd+2:73].[Tl+:23].[c:31]1([P:32]([c:33]2[cH:34][cH:35][cH:36][cH:37][cH:38]2)[CH2:39][CH2:40][CH2:41][P:42]([c:43]2[cH:44][cH:45][cH:46][cH:47][cH:48]2)[c:49]2[cH:50][cH:51][cH:52][cH:53][cH:54]2)[cH:55][cH:56][cH:57][cH:58][cH:59]1>>[c:2]1([C:19]([CH3:20])=[O:21])[cH:3][cH:4][c:5]([CH3:18])[c:6]([CH2:7][n:8]2[c:9](=[O:16])[n:10]([CH3:15])[n:11][c:12]2[O:13][CH3:14])[cH:17]1

Participants

10

Reactant 9

HCID 175Acetate3×HCID 313Hydrochloric AcidHCID 6228DimethylformamideHCID 8108Butyl vinyl etherHCID 8471TriethylamineHCID 812191,3-Bis(diphenylphosphino)propaneHCID 105005Thallous cationHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 120565184-(5-bromo-2-methylbenzyl)-5-methoxy-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

Product 1

HCID 183888414-(5-acetyl-2-methylbenzyl)-5-methoxy-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

Sources & evidence

ORD record
ord-fc1c7d7b10ef443cb4166bcd4d41530d
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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