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

HRID 1566734Notes

Reaction equation

HRID 1566734 reaction equation
[CH3:35][C:36](=[O:37])[CH3:38].[Cl:1][CH2:2][CH2:3][CH2:4][CH2:5][CH:6]([c:7]1[cH:8][cH:9][c:10]([F:13])[cH:11][cH:12]1)[c:14]1[n:15][c:16]([NH:19][c:20]2[cH:21][c:22]([F:32])[c:23](-[n:26]3[n:27][cH:28][n:29][c:30]3[CH3:31])[cH:24][cH:25]2)[n:17][nH:18]1.[I-:34].[Na+:33]>>[CH2:2]1[CH2:3][CH2:4][CH2:5][CH:6]([c:7]2[cH:8][cH:9][c:10]([F:13])[cH:11][cH:12]2)[c:14]2[n:15][c:16]([NH:19][c:20]3[cH:21][c:22]([F:32])[c:23](-[n:26]4[n:27][cH:28][n:29][c:30]4[CH3:31])[cH:24][cH:25]3)[n:17][n:18]21

Participants

5

Reactant 4

HCID 180AcetoneHCID 923Sodium ionHCID 30165Iodide IonHCID 668588295-(5-chloro-1-(4-fluorophenyl)pentyl)-N-(3-fluoro-4-(5-methyl-1H-1,2,4-triazol-1-yl)phenyl)-1H-1,2,4-triazol-3-amine

Product 1

HCID 58110121N-(3-fluoro-4-(5-methyl-1H-1,2,4-triazol-1-yl)phenyl)-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

Sources & evidence

ORD record
ord-6f2acbb33bc84a4899e473dd616be1c7
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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