Acetone → N-(4-(4-chloro-1H-imidazol-1-yl)-3-methoxyphenyl)-9-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

HRID 2340605Notes

Reaction equation

HRID 2340605 reaction equation
[CH3:38][C:39](=[O:40])[CH3:41].[Cl:1][CH2:2][CH2:3][CH2:4][CH2:5][CH:6]([c:7]1[cH:8][c:9]([F:15])[c:10]([F:14])[c:11]([F:13])[cH:12]1)[c:16]1[n:17][c:18]([NH:21][c:22]2[cH:23][c:24]([O:34][CH3:35])[c:25](-[n:28]3[cH:29][n:30][c:31]([Cl:33])[cH:32]3)[cH:26][cH:27]2)[n:19][nH:20]1.[I-:37].[Na+:36]>>[CH2:2]1[CH2:3][CH2:4][CH2:5][CH:6]([c:7]2[cH:8][c:9]([F:15])[c:10]([F:14])[c:11]([F:13])[cH:12]2)[c:16]2[n:17][c:18]([NH:21][c:22]3[cH:23][c:24]([O:34][CH3:35])[c:25](-[n:28]4[cH:29][n:30][c:31]([Cl:33])[cH:32]4)[cH:26][cH:27]3)[n:19][n:20]21

Participants

5

Reactant 4

HCID 180AcetoneHCID 923Sodium ionHCID 30165Iodide IonHCID 668590005-(5-chloro-1-(3,4,5-trifluorophenyl)pentyl)-N-(4-(4-chloro-1H-imidazol-1-yl)-3-methoxyphenyl)-1H-1,2,4-triazol-3-amine

Product 1

HCID 58110127N-(4-(4-chloro-1H-imidazol-1-yl)-3-methoxyphenyl)-9-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

Sources & evidence

ORD record
ord-c07f672d33624950887c3297d94e9794
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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