Ethyl Acetate → 5-(5-Chloro-thiophen-3-yl)-3-(4-ethyl-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-[1,2,4]oxadiazole

HRID 1144082Notes

Reaction equation

HRID 1144082 reaction equation
[C:25](=[O:26])([O-:27])[O-:28].[CH2:53]([CH3:54])[n:55]1[c:56](=[S:65])[nH:57][n:58][c:59]1-[c:60]1[o:61][cH:62][cH:63][cH:64]1.[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:6]2[o:7][n:8][c:9]([CH2:10][S:11][c:12]3[nH:13][c:14]4[cH:15][cH:16][cH:17][cH:18][c:19]4[n:20]3)[n:21]2)[cH:22][cH:23][cH:24]1.[CH3:66][CH2:67][CH2:68][CH2:69][CH2:70][CH2:71][CH3:72].[CH3:73][CH2:74][O:75][C:76]([CH3:77])=[O:78].[Cl:31][c:32]1[cH:33][c:34](-[c:37]2[n:38][c:39]([CH2:42][O:43][n:44]3[c:45]4[cH:46][cH:47][cH:48][cH:49][c:50]4[n:51][n:52]3)[n:40][o:41]2)[cH:35][s:36]1.[Cs+:29].[Cs+:30]>>[Cl:31][c:32]1[cH:33][c:34](-[c:37]2[n:38][c:39]([CH2:42][S:65][c:56]3[n:55]([CH2:53][CH3:54])[c:59](-[c:60]4[o:61][cH:62][cH:63][cH:64]4)[n:58][n:57]3)[n:40][o:41]2)[cH:35][s:36]1

Participants

8

Reactant 7

HCID 8857Ethyl AcetateHCID 8900HeptaneHCID 19660Carbonate IonHCID 104967Cesium cation2×HCID 6610424-Ethyl-5-furan-2-yl-4H-(1,2,4)triazole-3-thiolHCID 98408012-[5-(3-Methoxy-phenyl)-[1,2,4]oxadiazol-3-ylmethylsulfanyl]-1H-benzoimidazoleHCID 670705901-[5-(5-chloro-thiophen-3-yl)-[1,2,4]oxadiazol-3-ylmethoxy]-1H-benzotriazole

Product 1

HCID 670706085-(5-Chloro-thiophen-3-yl)-3-(4-ethyl-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-[1,2,4]oxadiazole

Sources & evidence

ORD record
ord-26f0dc0a4c2141c8a3e844918e88b3bc
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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