Potassium Cation → 2-(2-Isopropyl-2H-[1,2,4]triazol-3-yl)-8-hydroxyl-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulene

HRID 152471Notes

Reaction equation

HRID 152471 reaction equation
[Br:1][c:2]1[cH:3][c:4]2[c:5]([cH:22][cH:23]1)-[c:6]1[n:7][c:8](-[c:14]3[n:15]([CH:19]([CH3:20])[CH3:21])[n:16][cH:17][n:18]3)[s:9][c:10]1[CH2:11][CH2:12][O:13]2.[C:42]([P:43]([C:44]([CH3:45])([CH3:46])[CH3:47])[c:48]1[c:49]([CH3:50])[c:51]([CH3:52])[c:53]([CH3:54])[c:55]([CH3:56])[c:57]1-[c:58]1[c:59]([CH2:60][CH2:61][CH3:62])[cH:63][c:64]([CH2:65][CH2:66][CH3:67])[cH:68][c:69]1[CH2:70][CH2:71][CH3:72])([CH3:73])([CH3:74])[CH3:75].[CH2:76]1[O:77][CH2:78][CH2:79][O:80][CH2:81]1.[K+:41].[OH-:40].[OH2:82].[s:24]1[c:25]2[c:37]([cH:38][cH:39]1)[CH2:36][CH2:35][O:31][c:34]1[c:26]-2[cH:27][cH:28][c:29]([C:30]#[N:32])[cH:33]1>>[c:2]1([OH:31])[cH:3][c:4]2[c:5]([cH:22][cH:23]1)-[c:6]1[n:7][c:8](-[c:14]3[n:15]([CH:19]([CH3:20])[CH3:21])[n:16][cH:17][n:18]3)[s:9][c:10]1[CH2:11][CH2:12][O:13]2

Participants

8

Reactant 7

HCID 813Potassium CationHCID 961HydroxideHCID 962WaterHCID 312751,4-DioxaneHCID 582037704,5-Dihydrobenzo[b]thieno[2,3-d]oxepine-8-carbonitrileHCID 668867488-Bromo-2-isopropyl-2H-1,2,4-triazol-3-yl-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azuleneHCID 866523322-Di-t-butylphosphino-3,4,5,6-tetramethyl-2',4',6'-tri-1-propylbiphenyl

Product 1

HCID 582039142-(2-Isopropyl-2H-[1,2,4]triazol-3-yl)-8-hydroxyl-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulene

Sources & evidence

ORD record
ord-a5b494fcc2454427b29ce2123e565cbd
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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