Potassium Cation → 4-(8-Bromo-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-2-yl)-5-isopropyl-2-methyl-2,4-dihydro-[1,2,4]triazol-3-one

HRID 163186Notes

Reaction equation

HRID 163186 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](-[n:14]3[c:15]([CH3:16])[n:17][n:18]([CH3:19])[c:20]3=[O:21])[s:9][c:10]1[CH2:11][CH2:12][O:13]2.[C:57](=[O:58])([O-:59])[O-:60].[CH:47]([CH3:48])([CH3:49])[c:50]1[nH:51][c:52](=[O:56])[n:53]([CH3:55])[n:54]1.[I:24][c:25]1[cH:26][cH:27][c:28]2[c:45]([cH:46]1)[O:44][CH2:43][CH2:42][c:41]1[c:29]-2[n:30][c:31](-[n:32]2[c:33]([CH3:34])[n:35][n:36]([CH3:37])[c:38]2=[O:39])[s:40]1.[K+:61].[K+:62]>>[Br:1][c:2]1[cH:3][c:4]2[c:5]([cH:22][cH:23]1)-[c:6]1[n:7][c:8](-[n:51]3[c:50]([CH:47]([CH3:48])[CH3:49])[n:54][n:53]([CH3:55])[c:52]3=[O:56])[s:9][c:10]1[CH2:11][CH2:12][O:13]2

Participants

6

Reactant 5

HCID 813Potassium Cation2×HCID 19660Carbonate IonHCID 670505734-(8-Iodo-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-2-yl)-2,5-dimethyl-2,4-dihydro-[1,2,4]triazol-3-oneHCID 670505884-(8-Bromo-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-2-yl)-2,5-dimethyl-2,4-dihydro-[1,2,4]triazol-3-oneHCID 1360579243-isopropyl-1-methyl-1H-1,2,4-triazol-5(4H)-one

Product 1

HCID 582039344-(8-Bromo-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-2-yl)-5-isopropyl-2-methyl-2,4-dihydro-[1,2,4]triazol-3-one

Sources & evidence

ORD record
ord-2d5540684d6a43e9b8080d43dc98b732
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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