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

Systemtic Name: 3-[[5-sulfanylidene-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-4-yl]methyl]benzoic acid Openeye Name: 3-[[3-(2-thienylmethyl)-5-thioxo-1H-1,2,4-triazol-4-yl]methyl]benzoic acid CAS Name: 3-[[5-sulfanylidene-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-4-yl]methyl]benzoic acid IUPAC Name: 3-[[5-sulfanylidene-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-4-yl]methyl]benzoic acid Traditional Name: 3-[[3-(2-thenyl)-5-thioxo-1H-1,2,4-triazol-4-yl]methyl]benzoic acid Formula: C15H13N3O2S2 MolecularWeight: 331.41262

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)CN2C(=NNC2=S)CC3=CC=CS3)C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)CN2C(=NNC2=S)CC3=CC=CS3)C(=O)O

InChI

InChI=1S/C15H13N3O2S2/c19-14(20)11-4-1-3-10(7-11)9-18-13(16-17-15(18)21)8-12-5-2-6-22-12/h1-7H,8-9H2,(H,17,21)(H,19,20)