4-[[5-(aminomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]benzoic acid

Systemtic Name: 4-[[5-(aminomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]benzoic acid Openeye Name: 4-[[5-(aminomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]benzoic acid CAS Name: 4-[[5-(aminomethyl)-4-phenyl-1,2,4-triazol-3-yl]thio]benzoic acid IUPAC Name: 4-[[5-(aminomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]benzoic acid Traditional Name: 4-[[5-(aminomethyl)-4-phenyl-1,2,4-triazol-3-yl]thio]benzoic acid Formula: C16H14N4O2S MolecularWeight: 326.37296

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)N2C(=NN=C2SC3=CC=C(C=C3)C(=O)O)CN

Isomeric SMILES

C1=CC=C(C=C1)N2C(=NN=C2SC3=CC=C(C=C3)C(=O)O)CN

InChI

InChI=1S/C16H14N4O2S/c17-10-14-18-19-16(20(14)12-4-2-1-3-5-12)23-13-8-6-11(7-9-13)15(21)22/h1-9H,10,17H2,(H,21,22)