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

Systemtic Name: 2-[4-[[3-[[4-(2-carboxyphenyl)phenyl]methylsulfanyl]-5-hexyl-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid Openeye Name: 2-[4-[[3-[[4-(2-carboxyphenyl)phenyl]methylsulfanyl]-5-hexyl-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid CAS Name: 2-[4-[[3-[[4-(2-carboxyphenyl)phenyl]methylthio]-5-hexyl-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[[3-[[4-(2-carboxyphenyl)phenyl]methylsulfanyl]-5-hexyl-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid Traditional Name: 2-[4-[[3-[[4-(2-carboxyphenyl)benzyl]thio]-5-hexyl-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid Formula: C36H35N3O4S MolecularWeight: 605.7458

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=NC(=NN1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O)SCC4=CC=C(C=C4)C5=CC=CC=C5C(=O)O

Isomeric SMILES

CCCCCCC1=NC(=NN1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O)SCC4=CC=C(C=C4)C5=CC=CC=C5C(=O)O

InChI

InChI=1S/C36H35N3O4S/c1-2-3-4-5-14-33-37-36(44-24-26-17-21-28(22-18-26)30-11-7-9-13-32(30)35(42)43)38-39(33)23-25-15-19-27(20-16-25)29-10-6-8-12-31(29)34(40)41/h6-13,15-22H,2-5,14,23-24H2,1H3,(H,40,41)(H,42,43)