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

Systemtic Name: 2-[4-[(3-pentyl-5-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]phenyl]benzoic acid Openeye Name: 2-[4-[(3-pentyl-5-thioxo-1H-1,2,4-triazol-2-yl)methyl]phenyl]benzoic acid CAS Name: 2-[4-[(3-pentyl-5-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[(3-pentyl-5-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]phenyl]benzoic acid Traditional Name: 2-[4-[(3-amyl-5-thioxo-1H-1,2,4-triazol-2-yl)methyl]phenyl]benzoic acid Formula: C21H23N3O2S MolecularWeight: 381.49122

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1=NC(=S)NN1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O

Isomeric SMILES

CCCCCC1=NC(=S)NN1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O

InChI

InChI=1S/C21H23N3O2S/c1-2-3-4-9-19-22-21(27)23-24(19)14-15-10-12-16(13-11-15)17-7-5-6-8-18(17)20(25)26/h5-8,10-13H,2-4,9,14H2,1H3,(H,23,27)(H,25,26)