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

Systemtic Name: 3-[(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzoic acid Openeye Name: 3-[[3-(3-pyridyl)-5-thioxo-1H-1,2,4-triazol-4-yl]methyl]benzoic acid CAS Name: 3-[[3-(3-pyridinyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methyl]benzoic acid IUPAC Name: 3-[(3-pyridin-3-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzoic acid Traditional Name: 3-[[3-(3-pyridyl)-5-thioxo-1H-1,2,4-triazol-4-yl]methyl]benzoic acid Formula: C15H12N4O2S MolecularWeight: 312.34638

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)CN2C(=NNC2=S)C3=CN=CC=C3)C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)CN2C(=NNC2=S)C3=CN=CC=C3)C(=O)O

InChI

InChI=1S/C15H12N4O2S/c20-14(21)11-4-1-3-10(7-11)9-19-13(17-18-15(19)22)12-5-2-6-16-8-12/h1-8H,9H2,(H,18,22)(H,20,21)