3-[[5-(1-benzofuran-2-yl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 3-[[5-(1-benzofuran-2-yl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[5-(benzofuran-2-yl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[5-(2-benzofuranyl)-4-cyclohexyl-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 3-[[5-(1-benzofuran-2-yl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[5-(benzofuran-2-yl)-4-cyclohexyl-1,2,4-triazol-3-yl]thio]methyl]benzoic acid Formula: C24H23N3O3S MolecularWeight: 433.52272

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)N2C(=NN=C2SCC3=CC=CC(=C3)C(=O)O)C4=CC5=CC=CC=C5O4

Isomeric SMILES

C1CCC(CC1)N2C(=NN=C2SCC3=CC=CC(=C3)C(=O)O)C4=CC5=CC=CC=C5O4

InChI

InChI=1S/C24H23N3O3S/c28-23(29)18-9-6-7-16(13-18)15-31-24-26-25-22(27(24)19-10-2-1-3-11-19)21-14-17-8-4-5-12-20(17)30-21/h4-9,12-14,19H,1-3,10-11,15H2,(H,28,29)