Bromide ion → 4-(1-(4-(trifluoromethoxy)phenyl)-1H-1,2,4-triazol-3-yl)aniline

HRID 685497Notes

Reaction equation

HRID 685497 reaction equation
[Br-:72].[CH3:34][S:35][CH3:36].[CH3:65][CH2:66][N:67]([CH2:68][CH3:69])[CH2:70][CH3:71].[CH3:76][CH2:77][OH:78].[Cl:73][CH2:74][Cl:75].[F:1][C:2]([O:3][c:4]1[cH:5][cH:6][c:7](-[n:10]2[n:11][c:12](-[c:15]3[cH:16][cH:17][c:18]([N+:21]([O-:22])=[O:23])[cH:19][cH:20]3)[n:13][cH:14]2)[cH:8][cH:9]1)([F:24])[F:25].[N+:37]([c:38]1[cH:39][cH:40][c:41]([CH:42]=[N:43][NH:44][c:45]2[cH:46][cH:47][c:48]([O:49][C:50]([F:51])([F:52])[F:53])[cH:54][cH:55]2)[cH:56][cH:57]1)([O-:58])=[O:59].[O:26]=[C:27]1[N:28]([Br:29])[C:30](=[O:31])[CH2:32][CH2:33]1.[nH:60]1[cH:61][n:62][n:63][n:64]1>>[F:1][C:2]([O:3][c:4]1[cH:5][cH:6][c:7](-[n:10]2[n:11][c:12](-[c:15]3[cH:16][cH:17][c:18]([NH2:21])[cH:19][cH:20]3)[n:13][cH:14]2)[cH:8][cH:9]1)([F:24])[F:25]

Participants

10

Reactant 9

HCID 259Bromide ionHCID 702EthanolHCID 1068Dimethyl SulfideHCID 6344DichloromethaneHCID 8471TriethylamineHCID 67184N-bromobutanimideHCID 669688091-(4-Trifluoromethoxyphenyl)-3-(4-nitrophenyl)-1H-[1,2,4]triazoleHCID 67519187N-(4-nitrobenzylidene)-N'-(4-trifluoromethoxyphenyl)-hydrazineHCID 178418441HCID 178418441, compound

Product 1

HCID 578244904-(1-(4-(trifluoromethoxy)phenyl)-1H-1,2,4-triazol-3-yl)aniline

Sources & evidence

ORD record
ord-f3478cb4c142427793a03b21b7de7d2b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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