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

Systemtic Name: 2-[4-[(3-but-1-ynyl-5-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]phenyl]benzoic acid Openeye Name: 2-[4-[(3-but-1-ynyl-5-thioxo-1H-1,2,4-triazol-2-yl)methyl]phenyl]benzoic acid CAS Name: 2-[4-[(3-but-1-ynyl-5-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[(3-but-1-ynyl-5-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]phenyl]benzoic acid Traditional Name: 2-[4-[(3-but-1-ynyl-5-thioxo-1H-1,2,4-triazol-2-yl)methyl]phenyl]benzoic acid Formula: C20H17N3O2S MolecularWeight: 363.43288

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Descriptors Computed from Structure

Canonical SMILES:

CCC#CC1=NC(=S)NN1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O

Isomeric SMILES

CCC#CC1=NC(=S)NN1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O

InChI

InChI=1S/C20H17N3O2S/c1-2-3-8-18-21-20(26)22-23(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)19(24)25/h4-7,9-12H,2,13H2,1H3,(H,22,26)(H,24,25)