Benzene → 2',5-dichloro-3-(3-pyruvamidomethyl-5-methyl-4H-1,2,4-triazol-4-yl)-benzophenone

HRID 152175Notes

Reaction equation

HRID 152175 reaction equation
[BrH:11].[BrH:12].[C:37](=[O:38])([OH:39])[O-:40].[CH3:1][C:2](=[O:3])[C:4]([OH:5])=[O:6].[CH3:46][CH2:47][O:48][C:49](=[O:50])[CH3:51].[CH3:52][N:53]([CH3:54])[CH:55]=[O:56].[CH:42]([Cl:43])([Cl:44])[Cl:45].[Cl:13][c:14]1[c:15]([C:20]([c:21]2[cH:22][c:23](-[n:28]3[c:29]([CH2:34][NH2:35])[n:30][n:31][c:32]3[CH3:33])[cH:24][c:25]([Cl:27])[cH:26]2)=[O:36])[cH:16][cH:17][cH:18][cH:19]1.[Na+:41].[S:7]([Cl:8])([Cl:9])=[O:10].[cH:57]1[cH:58][cH:59][cH:60][cH:61][cH:62]1>>[CH3:1][C:2](=[O:3])[C:4](=[O:6])[NH:35][CH2:34][c:29]1[n:28](-[c:23]2[cH:22][c:21]([C:20]([c:15]3[c:14]([Cl:13])[cH:19][cH:18][cH:17][cH:16]3)=[O:36])[cH:26][c:25]([Cl:27])[cH:24]2)[c:32]([CH3:33])[n:31][n:30]1

Participants

11

Reactant 10

HCID 241BenzeneHCID 260Hydrogen Bromide2×HCID 769Bicarbonate IonHCID 923Sodium ionHCID 1060Pyruvic AcidHCID 6212ChloroformHCID 6228DimethylformamideHCID 8857Ethyl AcetateHCID 24386Thionyl ChlorideHCID 21325685HCID 21325685, compound

Product 1

HCID 213257442',5-dichloro-3-(3-pyruvamidomethyl-5-methyl-4H-1,2,4-triazol-4-yl)-benzophenone

Sources & evidence

ORD record
ord-c5ef7b87c63549b4844a608aa66c01c9
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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