Water → HCID 67009236, compound

HRID 285122Notes

Reaction equation

HRID 285122 reaction equation
[CH3:36][C:37]([CH2:38][OH:39])([CH2:40][OH:41])[CH3:42].[CH3:55][c:56]1[cH:57][cH:58][cH:59][cH:60][cH:61]1.[O:1]=[c:2]1[n:3]([CH:29]2[CH2:30][CH2:31][C:32](=[O:35])[CH2:33][CH2:34]2)[c:4]2[n:5]([c:6]([CH2:23][CH2:24][CH3:25])[c:7]1[CH2:8][c:9]1[cH:10][cH:11][c:12](-[c:15]3[c:16]([C:21]#[N:22])[cH:17][cH:18][cH:19][cH:20]3)[cH:13][cH:14]1)[n:26][cH:27][n:28]2.[OH2:43].[c:44]1([CH3:45])[cH:46][cH:47][c:48]([S:49]([OH:50])(=[O:51])=[O:52])[cH:53][cH:54]1>>[O:1]=[c:2]1[n:3]([CH:29]2[CH2:30][CH2:31][C:32]3([CH2:33][CH2:34]2)[O:35][CH2:40][C:37]([CH3:36])([CH3:42])[CH2:38][O:39]3)[c:4]2[n:5]([c:6]([CH2:23][CH2:24][CH3:25])[c:7]1[CH2:8][c:9]1[cH:10][cH:11][c:12](-[c:15]3[c:16]([C:21]#[N:22])[cH:17][cH:18][cH:19][cH:20]3)[cH:13][cH:14]1)[n:26][cH:27][n:28]2

Participants

6

Reactant 5

HCID 962WaterHCID 1140TolueneHCID 6101p-Toluenesulfonic acidHCID 31344Neopentyl glycolHCID 670088534'-{[5-Oxo-4-(4-oxocyclohexyl)-7-propyl-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl}biphenyl-2-carbonitrile

Product 1

HCID 67009236HCID 67009236, compound

Sources & evidence

ORD record
ord-39acd44fc753416a80fe7d5e4562c219
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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