4-[(4-azanyl-5-phenethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid

Systemtic Name: 4-[(4-azanyl-5-phenethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid Openeye Name: 4-[(4-amino-5-phenethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid CAS Name: 4-[[(4-amino-5-phenethyl-1,2,4-triazol-3-yl)thio]methyl]benzoic acid IUPAC Name: 4-[(4-amino-5-phenethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid Traditional Name: 4-[[(4-amino-5-phenethyl-1,2,4-triazol-3-yl)thio]methyl]benzoic acid Formula: C18H18N4O2S MolecularWeight: 354.42612

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCC2=NN=C(N2N)SCC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CCC2=NN=C(N2N)SCC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C18H18N4O2S/c19-22-16(11-8-13-4-2-1-3-5-13)20-21-18(22)25-12-14-6-9-15(10-7-14)17(23)24/h1-7,9-10H,8,11-12,19H2,(H,23,24)