Pivalic acid → 4''-[3-Butyl-5-oxo-1-(2-trifluoromethyl-phenyl)-1,5-dihydro-[1,2,4]triazol-4-ylmethyl]-biphenyl-2-sulfonic acid (2,2-dimethyl-propionyl)-amide

HRID 695691

반응식

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

참가 물질

반응물 2

HCID 6417Pivalic acid

HCID 103469025-n-Butyl-2,4-dihydro-4-[(2'-sulfamoylbiphenyl-4-yl)methyl]-2-[2-(trifluoromethyl)phenyl]-3H-1,2,4-triazol-3-one

생성물 1

HCID 103264604''-[3-Butyl-5-oxo-1-(2-trifluoromethyl-phenyl)-1,5-dihydro-[1,2,4]triazol-4-ylmethyl]-biphenyl-2-sulfonic acid (2,2-dimethyl-propionyl)-amide

출처 및 근거

ORD 기록: ord-77e03c9637644f788b7a2406adeece37
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D

연결된 노트

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