Chem
J-GLOBAL ID:200907080191434084   Nikkaji number:J1.846.736D

1-[(2R,3R)-2-Hydroxy-2-(2,5-difluorophenyl)-3-[4-(4-cyanophenyl)-2-thiazolyl]butyl]-4-[N-methyl-N-(3-hydroxypropyl)carbamoyloxymethyl]-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-(3-ヒドロキシプロピル)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: C28H29F2N5[N+]O4S
Molecular formula furigana: C28-H29-F2-N6-O4-S
Molecular weight: 583.630
InChI: InChI=1S/C28H29F2N6O4S/c1-19(26-33-25(14-41-26)21-6-4-20(13-31)5-7-21)28(39,23-12-22(29)8-9-24(23)30)15-36-17-35(16-32-36)18-40-27(38)34(2)10-3-11-37/h4-9,12,14,16-17,19,37,39H,3,10-11,15,18H2,1-2H3/q+1/t19-,28+/m0/s1
InChI key: VAAYXQLQCNQLCW-HMILPKGGSA-N
SMILES: C[C@@H](c1nc(cs1)c1ccc(cc1)C#N)[C@](O)(Cn1c[n+](COC(=O)N(C)CCCO)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-(3-ヒドロキシプロピル)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-({[(3-ヒドロキシプロピル)(メチル)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-({[(3-hydroxypropyl)(methyl)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-(3-hydroxypropyl)carbamoyloxymethyl]-1H-1,2,4-triazole-4-ium
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