Water → HCID 18766357, compound

HRID 1123554Notes

Reaction equation

HRID 1123554 reaction equation
[CH:1](=[O:2])[c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[NH:9][c:10]2[cH:11][cH:12][n:13][cH:14][cH:15]2)[cH:16][cH:17]1.[F:18][c:19]1[c:20]([C:26]([CH2:27][n:28]2[n:29][cH:30][n:31][cH:32]2)([CH:33]([CH3:34])[S:35][CH:36]([CH2:37][OH:38])[CH2:39][OH:40])[OH:41])[cH:21][cH:22][c:23]([F:25])[cH:24]1.[OH2:42].[c:43]1([CH3:44])[cH:45][cH:46][c:47]([S:48]([OH:49])(=[O:50])=[O:51])[cH:52][cH:53]1>>[CH:1]1([c:3]2[cH:4][cH:5][c:6]([C:7](=[O:8])[NH:9][c:10]3[cH:11][cH:12][n:13][cH:14][cH:15]3)[cH:16][cH:17]2)[O:2][CH2:39][CH:36]([S:35][CH:33]([C:26]([c:20]2[c:19]([F:18])[cH:24][c:23]([F:25])[cH:22][cH:21]2)([CH2:27][n:28]2[n:29][cH:30][n:31][cH:32]2)[OH:41])[CH3:34])[CH2:37][O:38]1

Participants

5

Reactant 4

HCID 962WaterHCID 6101p-Toluenesulfonic acidHCID 18766377HCID 18766377, compoundHCID 187663962-[3-(2,4-Difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylpropane-1,3-diol

Product 1

HCID 18766357HCID 18766357, compound

Sources & evidence

ORD record
ord-6babfd7db7c84ed2bbdd6b59b7bea591
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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