4-ethyl-5-(phenylmethyl)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione

Systemtic Name: 4-ethyl-5-(phenylmethyl)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Openeye Name: 5-benzyl-4-ethyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione CAS Name: 4-ethyl-5-(phenylmethyl)-2-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-1,2,4-triazole-3-thione IUPAC Name: 5-benzyl-4-ethyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Traditional Name: 5-benzyl-4-ethyl-2-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione Formula: C20H26N7S+ MolecularWeight: 396.53234

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NN(C1=S)C[NH+]2CCN(CC2)C3=NC=CC=N3)CC4=CC=CC=C4

Isomeric SMILES

CCN1C(=NN(C1=S)C[NH+]2CCN(CC2)C3=NC=CC=N3)CC4=CC=CC=C4

InChI

InChI=1S/C20H25N7S/c1-2-26-18(15-17-7-4-3-5-8-17)23-27(20(26)28)16-24-11-13-25(14-12-24)19-21-9-6-10-22-19/h3-10H,2,11-16H2,1H3/p+1