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

Systemtic Name: 2-[(5-octyl-1H-1,2,4-triazol-3-yl)sulfonyl-phenyl-methyl]benzoic acid Openeye Name: 2-[(5-octyl-1H-1,2,4-triazol-3-yl)sulfonyl-phenyl-methyl]benzoic acid CAS Name: 2-[(5-octyl-1H-1,2,4-triazol-3-yl)sulfonyl-phenylmethyl]benzoic acid IUPAC Name: 2-[(5-octyl-1H-1,2,4-triazol-3-yl)sulfonyl-phenylmethyl]benzoic acid Traditional Name: 2-[(5-octyl-1H-1,2,4-triazol-3-yl)sulfonyl-phenyl-methyl]benzoic acid Formula: C24H29N3O4S MolecularWeight: 455.56976

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1=NC(=NN1)S(=O)(=O)C(C2=CC=CC=C2)C3=CC=CC=C3C(=O)O

Isomeric SMILES

CCCCCCCCC1=NC(=NN1)S(=O)(=O)C(C2=CC=CC=C2)C3=CC=CC=C3C(=O)O

InChI

InChI=1S/C24H29N3O4S/c1-2-3-4-5-6-10-17-21-25-24(27-26-21)32(30,31)22(18-13-8-7-9-14-18)19-15-11-12-16-20(19)23(28)29/h7-9,11-16,22H,2-6,10,17H2,1H3,(H,28,29)(H,25,26,27)