Water → 4-[4-[5-[3-(2,4-Difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile

HRID 694398

Reaction equation

HRID 694398 reaction equation
[F:16][c:17]1[c:18]([C:24]([CH2:25][n:26]2[n:27][cH:28][n:29][cH:30]2)([CH:31]([CH3:32])[S:33][CH:34]([CH2:35][OH:36])[CH2:37][OH:38])[OH:39])[cH:19][cH:20][c:21]([F:23])[cH:22]1.[F:1][c:2]1[cH:3][c:4]([C:5]#[N:6])[cH:7][cH:8][c:9]1[CH:10]=[CH:11][CH:12]=[CH:13][CH:14]=[O:15].[O:52]1[CH2:53][CH2:54][CH2:55][CH2:56]1.[OH2:40].[c:41]1([CH3:42])[cH:43][cH:44][c:45]([S:46]([OH:47])(=[O:48])=[O:49])[cH:50][cH:51]1>>[F:1][c:2]1[cH:3][c:4]([C:5]#[N:6])[cH:7][cH:8][c:9]1[CH:10]=[CH:11][CH:12]=[CH:13][CH:14]1[O:15][CH2:37][CH:34]([S:33][CH:31]([C:24]([c:18]2[c:17]([F:16])[cH:22][c:21]([F:23])[cH:20][cH:19]2)([CH2:25][n:26]2[n:27][cH:28][n:29][cH:30]2)[OH:39])[CH3:32])[CH2:35][O:36]1

Participants

6

Reactant 5

HCID 962WaterHCID 6101p-Toluenesulfonic acidHCID 8028TetrahydrofuranHCID 187663962-[3-(2,4-Difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylpropane-1,3-diolHCID 713599903-Fluoro-4-(5-oxopenta-1,3-dien-1-YL)benzonitrile

Product 1

HCID 738870104-[4-[5-[3-(2,4-Difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluorobenzonitrile

Sources & evidence

ORD record
ord-174b62400e5644098b40ff602de45c81
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Linked notes

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