3-(3-butanoyl-5-butyl-1,2,4-triazol-1-yl)-2-methyl-6-phenyl-benzoic acid

Systemtic Name: 3-(3-butanoyl-5-butyl-1,2,4-triazol-1-yl)-2-methyl-6-phenyl-benzoic acid Openeye Name: 3-(3-butanoyl-5-butyl-1,2,4-triazol-1-yl)-2-methyl-6-phenyl-benzoic acid CAS Name: 3-[5-butyl-3-(1-oxobutyl)-1,2,4-triazol-1-yl]-2-methyl-6-phenylbenzoic acid IUPAC Name: 3-(3-butanoyl-5-butyl-1,2,4-triazol-1-yl)-2-methyl-6-phenylbenzoic acid Traditional Name: 3-(5-butyl-3-butyryl-1,2,4-triazol-1-yl)-2-methyl-6-phenyl-benzoic acid Formula: C24H27N3O3 MolecularWeight: 405.48948

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC(=NN1C2=C(C(=C(C=C2)C3=CC=CC=C3)C(=O)O)C)C(=O)CCC

Isomeric SMILES

CCCCC1=NC(=NN1C2=C(C(=C(C=C2)C3=CC=CC=C3)C(=O)O)C)C(=O)CCC

InChI

InChI=1S/C24H27N3O3/c1-4-6-13-21-25-23(20(28)10-5-2)26-27(21)19-15-14-18(17-11-8-7-9-12-17)22(16(19)3)24(29)30/h7-9,11-12,14-15H,4-6,10,13H2,1-3H3,(H,29,30)