Acetic Acid → 1-(4-Chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazole-1-yl)-pentene-3-ol

HRID 2150164Notes

Reaction equation

HRID 2150164 reaction equation
[BH4-:25].[CH2:47]([Cl:48])[Cl:49].[CH3:21][C:22](=[O:23])[OH:24].[CH3:50][N:51]([CH3:52])[CH:53]=[O:54].[CH:55]([Cl:56])([Cl:57])[Cl:58].[Cl:27][c:28]1[cH:29][cH:30][c:31]([CH:34]=[C:35]([C:36]([C:37]([CH3:38])([CH3:39])[CH3:40])=[O:41])[n:42]2[n:43][cH:44][n:45][cH:46]2)[cH:32][cH:33]1.[NH2:1][CH:2]([CH2:3][CH:4]([CH3:5])[CH3:6])[C:7]([c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1)([c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1)[OH:20].[Na+:26]>>[Cl:27][c:28]1[cH:29][cH:30][c:31]([CH:34]=[C:35]([CH:36]([C:37]([CH3:38])([CH3:39])[CH3:40])[OH:41])[n:42]2[n:43][cH:44][n:45][cH:46]2)[cH:32][cH:33]1

Participants

9

Reactant 8

HCID 176Acetic AcidHCID 923Sodium ionHCID 6212ChloroformHCID 6228DimethylformamideHCID 6344DichloromethaneHCID 28123BorohydrideHCID 33723782-Amino-4-methyl-1,1-diphenylpentan-1-olHCID 540228171-(4-Chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)-1-penten-3-one

Product 1

HCID 917371-(4-Chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazole-1-yl)-pentene-3-ol

Sources & evidence

ORD record
ord-beaf4d78509a4d42800b997cc6f082c1
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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