Water → 1-(2,4-Difluorophenyl)-2-(3-isopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethanone

반응식

[F:1][c:2]1[c:3]([C:9]#[C:10][c:11]2[cH:12][cH:13][c:14]3[n:15]([n:16]2)[c:17]([CH:20]([CH3:21])[CH3:22])[n:18][n:19]3)[cH:4][cH:5][c:6]([F:8])[cH:7]1.[OH2:28].[S:23]([OH:24])(=[O:25])(=[O:26])[OH:27]>>[F:1][c:2]1[c:3]([C:9]([CH2:10][c:11]2[cH:12][cH:13][c:14]3[n:15]([n:16]2)[c:17]([CH:20]([CH3:21])[CH3:22])[n:18][n:19]3)=[O:24])[cH:4][cH:5][c:6]([F:8])[cH:7]1

참가 물질

반응물 3

HCID 962Water

HCID 1118Sulfuric Acid

HCID 579299326-((2,4-Difluorophenyl)ethynyl)-3-isopropyl-[1,2,4]triazolo[4,3-b]pyridazine

생성물 1

HCID 579298581-(2,4-Difluorophenyl)-2-(3-isopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethanone

출처 및 근거

ORD 기록: ord-d3f1567a1da0481db3c3b0e7f976db6b
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D

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