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

Systemtic Name: 2-[4-[(5-but-1-ynyl-3-methanethioyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid Openeye Name: 2-[4-[(5-but-1-ynyl-3-methanethioyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid CAS Name: 2-[4-[(5-but-1-ynyl-3-methanethioyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[(5-but-1-ynyl-3-methanethioyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid Traditional Name: 2-[4-[(5-but-1-ynyl-3-thioformyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid Formula: C21H17N3O2S MolecularWeight: 375.44358

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H17N3O2S/c1-2-3-8-20-22-19(14-27)23-24(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)21(25)26/h4-7,9-12,14H,2,13H2,1H3,(H,25,26)