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

Systemtic Name: 4-[2-[(4-azanyl-5-phenethyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid Openeye Name: 4-[2-[(4-amino-5-phenethyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid CAS Name: 4-[2-[(4-amino-5-phenethyl-1,2,4-triazol-3-yl)thio]ethoxy]benzoic acid IUPAC Name: 4-[2-[(4-amino-5-phenethyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid Traditional Name: 4-[2-[(4-amino-5-phenethyl-1,2,4-triazol-3-yl)thio]ethoxy]benzoic acid Formula: C19H20N4O3S MolecularWeight: 384.4521

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCC2=NN=C(N2N)SCCOC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CCC2=NN=C(N2N)SCCOC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C19H20N4O3S/c20-23-17(11-6-14-4-2-1-3-5-14)21-22-19(23)27-13-12-26-16-9-7-15(8-10-16)18(24)25/h1-5,7-10H,6,11-13,20H2,(H,24,25)