2-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid

Systemtic Name: 2-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid Openeye Name: 2-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid CAS Name: 2-[4-[[3-butyl-5-[(4-chlorophenyl)methylthio]-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[[3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid Traditional Name: 2-[4-[[3-butyl-5-[(4-chlorobenzyl)thio]-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid Formula: C27H26ClN3O2S MolecularWeight: 492.03224

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NN=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O)SCC4=CC=C(C=C4)Cl

Isomeric SMILES

CCCCC1=NN=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O)SCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C27H26ClN3O2S/c1-2-3-8-25-29-30-27(34-18-20-11-15-22(28)16-12-20)31(25)17-19-9-13-21(14-10-19)23-6-4-5-7-24(23)26(32)33/h4-7,9-16H,2-3,8,17-18H2,1H3,(H,32,33)