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

Systemtic Name: 3-[(3-pyrazin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzoic acid Openeye Name: 3-[(3-pyrazin-2-yl-5-thioxo-1H-1,2,4-triazol-4-yl)methyl]benzoic acid CAS Name: 3-[[3-(2-pyrazinyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methyl]benzoic acid IUPAC Name: 3-[(3-pyrazin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzoic acid Traditional Name: 3-[(3-pyrazin-2-yl-5-thioxo-1H-1,2,4-triazol-4-yl)methyl]benzoic acid Formula: C14H11N5O2S MolecularWeight: 313.33444

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H11N5O2S/c20-13(21)10-3-1-2-9(6-10)8-19-12(17-18-14(19)22)11-7-15-4-5-16-11/h1-7H,8H2,(H,18,22)(H,20,21)