[4-[[4-[4-[3-(ethanethioylamino)-2-methyl-propoxy]phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]sulfanyl]phenyl]boronic acid

Systemtic Name: [4-[[4-[4-[3-(ethanethioylamino)-2-methyl-propoxy]phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]sulfanyl]phenyl]boronic acid Openeye Name: [4-[[4-[4-[3-(ethanethioylamino)-2-methyl-propoxy]phenyl]-5-thioxo-1H-1,2,4-triazol-3-yl]sulfanyl]phenyl]boronic acid CAS Name: [4-[[4-[4-[2-methyl-3-(1-sulfanylideneethylamino)propoxy]phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]thio]phenyl]boronic acid IUPAC Name: [4-[[4-[4-[3-(ethanethioylamino)-2-methylpropoxy]phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]sulfanyl]phenyl]boronic acid Traditional Name: [4-[[4-[4-[2-methyl-3-(thioacetylamino)propoxy]phenyl]-5-thioxo-1H-1,2,4-triazol-3-yl]thio]phenyl]boronic acid Formula: C20H23BN4O3S3 MolecularWeight: 474.42762

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Descriptors Computed from Structure

Canonical SMILES:

B(C1=CC=C(C=C1)SC2=NNC(=S)N2C3=CC=C(C=C3)OCC(C)CNC(=S)C)(O)O

Isomeric SMILES

B(C1=CC=C(C=C1)SC2=NNC(=S)N2C3=CC=C(C=C3)OCC(C)CNC(=S)C)(O)O

InChI

InChI=1S/C20H23BN4O3S3/c1-13(11-22-14(2)29)12-28-17-7-5-16(6-8-17)25-19(30)23-24-20(25)31-18-9-3-15(4-10-18)21(26)27/h3-10,13,26-27H,11-12H2,1-2H3,(H,22,29)(H,23,30)