Water → 2-[2-(2,4-Difluoro-phenyl)-2H-[1,2,4]triazol-3-yl]-9-(1-methyl-1H-pyrazol-4-yl)-4,5-dihydro-6-oxa-1-thia-10-aza-benzo[e]azulene

HRID 152930Notes

Reaction equation

HRID 152930 reaction equation
[C:29](=[O:30])([O-:31])[O-:32].[C:51](#[N:52])[CH3:53].[CH3:35][n:36]1[n:37][cH:38][c:39]([B:41]2[O:42][C:43]([CH3:44])([CH3:45])[C:46]([CH3:47])([CH3:48])[O:49]2)[cH:40]1.[Cl:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([n:28]1)-[c:7]1[s:8][c:9](-[c:15]3[n:16](-[c:20]4[c:21]([F:27])[cH:22][c:23]([F:26])[cH:24][cH:25]4)[n:17][cH:18][n:19]3)[cH:10][c:11]1[CH2:12][CH2:13][O:14]2.[Cs+:33].[Cs+:34].[OH2:50]>>[c:2]1(-[c:39]2[cH:38][n:37][n:36]([CH3:35])[cH:40]2)[cH:3][cH:4][c:5]2[c:6]([n:28]1)-[c:7]1[s:8][c:9](-[c:15]3[n:16](-[c:20]4[c:21]([F:27])[cH:22][c:23]([F:26])[cH:24][cH:25]4)[n:17][cH:18][n:19]3)[cH:10][c:11]1[CH2:12][CH2:13][O:14]2

Participants

7

Reactant 6

HCID 962WaterHCID 6342AcetonitrileHCID 19660Carbonate IonHCID 104967Cesium cation2×HCID 27739871-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazoleHCID 579003099-Chloro-2-[2-(2,4-difluoro-phenyl)-2H-[1,2,4]triazol-3-yl]-4,5-dihydro-6-oxa-1-thia-10-aza-benzo[e]azulene

Product 1

HCID 582037882-[2-(2,4-Difluoro-phenyl)-2H-[1,2,4]triazol-3-yl]-9-(1-methyl-1H-pyrazol-4-yl)-4,5-dihydro-6-oxa-1-thia-10-aza-benzo[e]azulene

Sources & evidence

ORD record
ord-527e369eb64a4052b403d962ae97e64a
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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