2-[[5-(4-bromophenyl)-4-phenethyl-1,2,4-triazol-3-yl]sulfanyl]ethanamine; ethanedioic acid

Systemtic Name: 2-[[5-(4-bromophenyl)-4-phenethyl-1,2,4-triazol-3-yl]sulfanyl]ethanamine; ethanedioic acid Openeye Name: 2-[[5-(4-bromophenyl)-4-phenethyl-1,2,4-triazol-3-yl]sulfanyl]ethanamine; oxalic acid CAS Name: 2-[[5-(4-bromophenyl)-4-phenethyl-1,2,4-triazol-3-yl]thio]ethanamine; oxalic acid IUPAC Name: 2-[[5-(4-bromophenyl)-4-phenethyl-1,2,4-triazol-3-yl]sulfanyl]ethanamine; oxalic acid Traditional Name: 2-[[5-(4-bromophenyl)-4-phenethyl-1,2,4-triazol-3-yl]thio]ethylamine; oxalic acid Formula: C20H21BrN4O4S MolecularWeight: 493.37414

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCN2C(=NN=C2SCCN)C3=CC=C(C=C3)Br.C(=O)(C(=O)O)O

Isomeric SMILES

C1=CC=C(C=C1)CCN2C(=NN=C2SCCN)C3=CC=C(C=C3)Br.C(=O)(C(=O)O)O

InChI

InChI=1S/C18H19BrN4S.C2H2O4/c19-16-8-6-15(7-9-16)17-21-22-18(24-13-11-20)23(17)12-10-14-4-2-1-3-5-14;3-1(4)2(5)6/h1-9H,10-13,20H2;(H,3,4)(H,5,6)