HRID1129232

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

2 次

HCID8471

Triethylamine

C6H15N

HCID19660

Carbonate

CO3-2

HCID24386

Thionyl chloride

Cl2OS

HCID136927

2-Methyl-2H-pyrazol-3-ylamine

C4H7N3

结构：Cc1ccc(C(=O)O)cc1-c1ccn2c(-c3ccccc3Cl)nnc2c1

HCID59261363

3-[3-(2-Chlorophenyl)-1,2,4-triazolo[4,3-a]pyridin-7-yl]-4-methylbenzoic acid

C20H14ClN3O2

PRODUCTS

生成物

结构：Cc1ccc(C(=O)Nc2ccnn2C)cc1-c1ccn2c(-c3ccccc3Cl)nnc2c1

HCID59261383

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6a8101f68bf140a0bfd07a91062ac1c7
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[C:45](=[O:46])([O-:47])[O-:48].[CH3:31][n:32]1[n:33][cH:34][cH:35][c:36]1[NH2:37].[CH3:38][CH2:39][N:40]([CH2:41][CH3:42])[CH2:43][CH3:44].[Cl:1][c:2]1[c:3](-[c:8]2[n:9][n:10][c:11]3[n:12]2[cH:13][cH:14][c:15](-[c:17]2[cH:18][c:19]([C:20](=[O:21])[OH:22])[cH:23][cH:24][c:25]2[CH3:26])[cH:16]3)[cH:4][cH:5][cH:6][cH:7]1.[Na+:49].[Na+:50].[S:27]([Cl:28])([Cl:29])=[O:30]>>[Cl:1][c:2]1[c:3](-[c:8]2[n:9][n:10][c:11]3[n:12]2[cH:13][cH:14][c:15](-[c:17]2[cH:18][c:19]([C:20](=[O:22])[NH:37][c:36]4[n:32]([CH3:31])[n:33][cH:34][cH:35]4)[cH:23][cH:24][c:25]2[CH3:26])[cH:16]3)[cH:4][cH:5][cH:6][cH:7]1