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

Systemtic Name: 2-[[3-[(2-carboxyphenyl)-phenyl-methyl]sulfonyl-5-heptyl-1,2,4-triazol-1-yl]-phenyl-methyl]benzoic acid Openeye Name: 2-[[3-[(2-carboxyphenyl)-phenyl-methyl]sulfonyl-5-heptyl-1,2,4-triazol-1-yl]-phenyl-methyl]benzoic acid CAS Name: 2-[[3-[(2-carboxyphenyl)-phenylmethyl]sulfonyl-5-heptyl-1,2,4-triazol-1-yl]-phenylmethyl]benzoic acid IUPAC Name: 2-[[3-[(2-carboxyphenyl)-phenylmethyl]sulfonyl-5-heptyl-1,2,4-triazol-1-yl]-phenylmethyl]benzoic acid Traditional Name: 2-[[3-[(2-carboxyphenyl)-phenyl-methyl]sulfonyl-5-heptyl-1,2,4-triazol-1-yl]-phenyl-methyl]benzoic acid Formula: C37H37N3O6S MolecularWeight: 651.77118

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC1=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

CCCCCCCC1=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/C37H37N3O6S/c1-2-3-4-5-12-25-32-38-37(39-40(32)33(26-17-8-6-9-18-26)28-21-13-15-23-30(28)35(41)42)47(45,46)34(27-19-10-7-11-20-27)29-22-14-16-24-31(29)36(43)44/h6-11,13-24,33-34H,2-5,12,25H2,1H3,(H,41,42)(H,43,44)