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

Systemtic Name: 3-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 3-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]thio]methyl]benzoic acid Formula: C22H22ClN3O2S MolecularWeight: 427.94698

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H22ClN3O2S/c23-18-11-9-16(10-12-18)20-24-25-22(26(20)19-7-2-1-3-8-19)29-14-15-5-4-6-17(13-15)21(27)28/h4-6,9-13,19H,1-3,7-8,14H2,(H,27,28)