Chem
J-GLOBAL ID：200907002333617865   Nikkaji number：J1.846.738K

1-[(2R,3R)-2-Hydroxy-2-(2,5-difluorophenyl)-3-[4-(4-cyanophenyl)-2-thiazolyl]butyl]-4-(N-methyl-N-phenylcarbamoyloxymethyl)-1H-1,2,4-triazole-4-ium

1-[(2R,3R)-2-ヒドロキシ-2-(2,5-ジフルオロフェニル)-3-[4-(4-シアノフェニル)-2-チアゾリル]ブチル]-4-(N-メチル-N-フェニルカルバモイルオキシメチル)-1H-1,2,4-トリアゾール-4-イウム
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C31H27F2N5[N+]O3S
Molecular formula furigana： C31-H27-F2-N6-O3-S
Molecular weight： 601.650
InChI： InChI=1S/C31H27F2N6O3S/c1-21(29-36-28(16-43-29)23-10-8-22(15-34)9-11-23)31(41,26-14-24(32)12-13-27(26)33)17-39-19-38(18-35-39)20-42-30(40)37(2)25-6-4-3-5-7-25/h3-14,16,18-19,21,41H,17,20H2,1-2H3/q+1/t21-,31+/m0/s1
InChI key： IVTWGNIECLXYPI-JCOAXYOVSA-N
SMILES： C[C@@H](c1nc(cs1)c1ccc(cc1)C#N)[C@](O)(Cn1c[n+](COC(=O)N(C)c2ccccc2)cn1)c1cc(F)ccc1F
Systematic name  (3)：
  • 1-[(2R,3R)-2-ヒドロキシ-2-(2,5-ジフルオロフェニル)-3-[4-(4-シアノフェニル)-2-チアゾリル]ブチル]-4-(N-メチル-N-フェニルカルバモイルオキシメチル)-1H-1,2,4-トリアゾール-4-イウム
  • 1-[(2R,3R)-3-[4-(4-シアノフェニル)-1,3-チアゾール-2-イル]-2-(2,5-ジフルオロフェニル)-2-ヒドロキシブチル]-4-({[メチル(フェニル)カルバモイル]オキシ}メチル)-1H-1,2,4-トリアゾール-4-イウム
  • 1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-4-({[methyl(phenyl)carbamoyl]oxy}methyl)-1H-1,2,4-triazol-4-ium
Other name (1)：
  • 1-[(2R,3R)-2-Hydroxy-2-(2,5-difluorophenyl)-3-[4-(4-cyanophenyl)-2-thiazolyl]butyl]-4-(N-methyl-N-phenylcarbamoyloxymethyl)-1H-1,2,4-triazole-4-ium
Thsaurus map：
Thesaurus Map

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