5-(4-bromophenyl)-4-(4-ethoxyphenyl)-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione

Systemtic Name: 5-(4-bromophenyl)-4-(4-ethoxyphenyl)-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Openeye Name: 5-(4-bromophenyl)-4-(4-ethoxyphenyl)-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione CAS Name: 5-(4-bromophenyl)-4-(4-ethoxyphenyl)-2-(1-piperidin-1-iumylmethyl)-1,2,4-triazole-3-thione IUPAC Name: 5-(4-bromophenyl)-4-(4-ethoxyphenyl)-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Traditional Name: 5-(4-bromophenyl)-2-(piperidin-1-ium-1-ylmethyl)-4-p-phenetyl-1,2,4-triazole-3-thione Formula: C22H26BrN4OS+ MolecularWeight: 474.43704

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)N2C(=NN(C2=S)C[NH+]3CCCCC3)C4=CC=C(C=C4)Br

Isomeric SMILES

CCOC1=CC=C(C=C1)N2C(=NN(C2=S)C[NH+]3CCCCC3)C4=CC=C(C=C4)Br

InChI

InChI=1S/C22H25BrN4OS/c1-2-28-20-12-10-19(11-13-20)27-21(17-6-8-18(23)9-7-17)24-26(22(27)29)16-25-14-4-3-5-15-25/h6-13H,2-5,14-16H2,1H3/p+1