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

Systemtic Name: 2-[(5-hexyl-1H-1,2,4-triazol-3-yl)sulfonyl-phenyl-methyl]benzoic acid Openeye Name: 2-[(5-hexyl-1H-1,2,4-triazol-3-yl)sulfonyl-phenyl-methyl]benzoic acid CAS Name: 2-[(5-hexyl-1H-1,2,4-triazol-3-yl)sulfonyl-phenylmethyl]benzoic acid IUPAC Name: 2-[(5-hexyl-1H-1,2,4-triazol-3-yl)sulfonyl-phenylmethyl]benzoic acid Traditional Name: 2-[(5-hexyl-1H-1,2,4-triazol-3-yl)sulfonyl-phenyl-methyl]benzoic acid Formula: C22H25N3O4S MolecularWeight: 427.5166

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=NC(=NN1)S(=O)(=O)C(C2=CC=CC=C2)C3=CC=CC=C3C(=O)O

Isomeric SMILES

CCCCCCC1=NC(=NN1)S(=O)(=O)C(C2=CC=CC=C2)C3=CC=CC=C3C(=O)O

InChI

InChI=1S/C22H25N3O4S/c1-2-3-4-8-15-19-23-22(25-24-19)30(28,29)20(16-11-6-5-7-12-16)17-13-9-10-14-18(17)21(26)27/h5-7,9-14,20H,2-4,8,15H2,1H3,(H,26,27)(H,23,24,25)