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

HRID 124903Notes

Reaction equation

HRID 124903 reaction equation
[CH3:38][C:39]([CH3:40])([O-:41])[CH3:42].[CH:29]([CH3:30])([CH3:31])[N:32]1[CH2:33][CH2:34][NH:35][CH2:36][CH2:37]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.[O-:50][C:51]([CH3:52])=[O:53].[O-:54][C:55]([CH3:56])=[O:57].[O:43]1[CH2:44][CH2:45][O:46][CH2:47][CH2:48]1.[Pd+2:49]>>[c:2]1([N:35]2[CH2:34][CH2:33][N:32]([CH:29]([CH3:30])[CH3:31])[CH2:37][CH2:36]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 175Acetate2×HCID 312751,4-DioxaneHCID 780131-IsopropylpiperazineHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 45749132-Methylpropan-2-olateHCID 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 582040232-[2-(2,4-Difluoro-phenyl)-2H-[1,2,4]triazol-3-yl]-9-(4-isopropyl-piperazin-1-yl)-4,5-dihydro-6-oxa-1-thia-10-aza-benzo[e]azulene

Sources & evidence

ORD record
ord-3c34eec7b0d041d999a07212a8256f1b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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