Ethanol → 4-((4-(8-Methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl)methyl)benzonitrile

반응식

[C:1](#[N:2])[c:3]1[cH:4][cH:5][c:6]([CH2:7][N:8]2[CH2:9][CH2:10][NH:11][CH2:12][CH2:13]2)[cH:14][cH:15]1.[CH3:31][CH2:32][OH:33].[Cl:16][c:17]1[cH:18][c:19]([CH3:30])[c:20]2[n:21]([n:22]1)[c:23]([C:26]([F:27])([F:28])[F:29])[n:24][n:25]2>>[C:1](#[N:2])[c:3]1[cH:4][cH:5][c:6]([CH2:7][N:8]2[CH2:9][CH2:10][N:11]([c:17]3[cH:18][c:19]([CH3:30])[c:20]4[n:21]([n:22]3)[c:23]([C:26]([F:27])([F:28])[F:29])[n:24][n:25]4)[CH2:12][CH2:13]2)[cH:14][cH:15]1

참가 물질

반응물 3

HCID 702Ethanol

HCID 20608924-[(Piperazin-1-yl)methyl]benzonitrile

HCID 536292006-Chloro-8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

생성물 1

HCID 673401184-((4-(8-Methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl)methyl)benzonitrile

출처 및 근거

ORD 기록: ord-9a13fabbebc84b99b0e31aec8e10ed26
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D

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