Bromide ion → 8-bromo-7-(4-chlorophenyl)-2-((6-(trifluoromethyl)pyridin-3-yl)methyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3(2H)-one

HRID 287821Notes

Reaction equation

HRID 287821 reaction equation
[Br-:34].[Br-:35].[Br-:36].[CH3:37][N+:38]([CH3:39])([CH3:40])[CH2:41][c:42]1[cH:43][cH:44][cH:45][cH:46][cH:47]1.[CH3:48][N+:49]([CH3:50])([CH3:51])[CH2:52][c:53]1[cH:54][cH:55][cH:56][cH:57][cH:58]1.[CH3:59][N+:60]([CH3:61])([CH3:62])[CH2:63][c:64]1[cH:65][cH:66][cH:67][cH:68][cH:69]1.[Ca+2:29].[Cl:1][c:2]1[cH:3][cH:4][c:5](-[c:8]2[cH:9][c:10]3[n:11]([cH:12][n:13]2)[c:14](=[O:28])[n:15]([CH2:17][c:18]2[cH:19][n:20][c:21]([C:24]([F:25])([F:26])[F:27])[cH:22][cH:23]2)[n:16]3)[cH:6][cH:7]1.[Cl:70][CH:71]([Cl:72])[CH3:73].[O-:30][C:31](=[O:32])[O-:33]>>[Cl:1][c:2]1[cH:3][cH:4][c:5](-[c:8]2[c:9]([Br:34])[c:10]3[n:11]([cH:12][n:13]2)[c:14](=[O:28])[n:15]([CH2:17][c:18]2[cH:19][n:20][c:21]([C:24]([F:25])([F:26])[F:27])[cH:22][cH:23]2)[n:16]3)[cH:6][cH:7]1

Participants

7

Reactant 6

HCID 259Bromide ion3×HCID 271Calcium CationHCID 5964Benzyltrimethylammonium3×HCID 63651,1-DichloroethaneHCID 19660Carbonate IonHCID 587728397-(4-chlorophenyl)-2-((6-(trifluoromethyl)pyridin-3-yl)methyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3(2H)-one

Product 1

HCID 587728488-bromo-7-(4-chlorophenyl)-2-((6-(trifluoromethyl)pyridin-3-yl)methyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3(2H)-one

Sources & evidence

ORD record
ord-3585a00a75a145faaf57ba6f88b150e2
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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