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

Systemtic Name: 2-[4-[(3-methanethioyl-5-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid Openeye Name: 2-[4-[(3-methanethioyl-5-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid CAS Name: 2-[4-[(3-methanethioyl-5-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[(3-methanethioyl-5-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid Traditional Name: 2-[4-[(5-amyl-3-thioformyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid Formula: C22H23N3O2S MolecularWeight: 393.50192

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H23N3O2S/c1-2-3-4-9-21-23-20(15-28)24-25(21)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)22(26)27/h5-8,10-13,15H,2-4,9,14H2,1H3,(H,26,27)