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

Systemtic Name: 2-[[3-[(2-carboxyphenyl)-phenyl-methyl]sulfonyl-5-hexyl-1,2,4-triazol-1-yl]-phenyl-methyl]benzoic acid Openeye Name: 2-[[3-[(2-carboxyphenyl)-phenyl-methyl]sulfonyl-5-hexyl-1,2,4-triazol-1-yl]-phenyl-methyl]benzoic acid CAS Name: 2-[[3-[(2-carboxyphenyl)-phenylmethyl]sulfonyl-5-hexyl-1,2,4-triazol-1-yl]-phenylmethyl]benzoic acid IUPAC Name: 2-[[3-[(2-carboxyphenyl)-phenylmethyl]sulfonyl-5-hexyl-1,2,4-triazol-1-yl]-phenylmethyl]benzoic acid Traditional Name: 2-[[3-[(2-carboxyphenyl)-phenyl-methyl]sulfonyl-5-hexyl-1,2,4-triazol-1-yl]-phenyl-methyl]benzoic acid Formula: C36H35N3O6S MolecularWeight: 637.7446

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=NC(=NN1C(C2=CC=CC=C2)C3=CC=CC=C3C(=O)O)S(=O)(=O)C(C4=CC=CC=C4)C5=CC=CC=C5C(=O)O

Isomeric SMILES

CCCCCCC1=NC(=NN1C(C2=CC=CC=C2)C3=CC=CC=C3C(=O)O)S(=O)(=O)C(C4=CC=CC=C4)C5=CC=CC=C5C(=O)O

InChI

InChI=1S/C36H35N3O6S/c1-2-3-4-11-24-31-37-36(38-39(31)32(25-16-7-5-8-17-25)27-20-12-14-22-29(27)34(40)41)46(44,45)33(26-18-9-6-10-19-26)28-21-13-15-23-30(28)35(42)43/h5-10,12-23,32-33H,2-4,11,24H2,1H3,(H,40,41)(H,42,43)