Acetone → N-(3,5-difluoro-4-(3-methyl-1H-1,2,4-triazol-1-yl)phenyl)-9-(4-(trifluoromethoxy)phenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

HRID 2314006Notes

Reaction equation

HRID 2314006 reaction equation
[CH3:49][C:50](=[O:51])[CH3:52].[CH:40]([N:41]([CH:42]([CH3:43])[CH3:44])[CH2:45][CH3:46])([CH3:47])[CH3:48].[Cl:1][CH2:2][CH2:3][CH2:4][CH2:5][CH:6]([c:7]1[cH:8][cH:9][c:10]([O:13][C:14]([F:15])([F:16])[F:17])[cH:11][cH:12]1)[c:18]1[n:19][c:20]([NH:23][c:24]2[cH:25][c:26]([F:37])[c:27](-[n:31]3[n:32][c:33]([CH3:36])[n:34][cH:35]3)[c:28]([F:30])[cH:29]2)[n:21][nH:22]1.[I-:39].[Na+:38]>>[CH2:2]1[CH2:3][CH2:4][CH2:5][CH:6]([c:7]2[cH:8][cH:9][c:10]([O:13][C:14]([F:15])([F:16])[F:17])[cH:11][cH:12]2)[c:18]2[n:19][c:20]([NH:23][c:24]3[cH:25][c:26]([F:37])[c:27](-[n:31]4[n:32][c:33]([CH3:36])[n:34][cH:35]4)[c:28]([F:30])[cH:29]3)[n:21][n:22]21

Participants

6

Reactant 5

HCID 180AcetoneHCID 923Sodium ionHCID 30165Iodide IonHCID 81531DiisopropylethylamineHCID 866499315-(5-chloro-1-(4-(trifluoromethoxy)phenyl)pentyl)-N-(3,5-difluoro-4-(3-methyl-1H-1,2,4-triazol-1-yl)phenyl)-1H-1,2,4-triazol-3-amine

Product 1

HCID 58110013N-(3,5-difluoro-4-(3-methyl-1H-1,2,4-triazol-1-yl)phenyl)-9-(4-(trifluoromethoxy)phenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

Sources & evidence

ORD record
ord-36aca75fb2cd47779bc80b4c912e4c36
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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