5-(4-ethylphenyl)-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1H-1,2,4-triazole-3-thione

Systemtic Name: 5-(4-ethylphenyl)-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1H-1,2,4-triazole-3-thione Openeye Name: 5-(4-ethylphenyl)-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1H-1,2,4-triazole-3-thione CAS Name: 5-(4-ethylphenyl)-2-[(4-phenyl-1-piperazin-1-iumyl)methyl]-1H-1,2,4-triazole-3-thione IUPAC Name: 5-(4-ethylphenyl)-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1H-1,2,4-triazole-3-thione Traditional Name: 5-(4-ethylphenyl)-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1H-1,2,4-triazole-3-thione Formula: C21H26N5S+ MolecularWeight: 380.52964

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C2=NC(=S)N(N2)C[NH+]3CCN(CC3)C4=CC=CC=C4

Isomeric SMILES

CCC1=CC=C(C=C1)C2=NC(=S)N(N2)C[NH+]3CCN(CC3)C4=CC=CC=C4

InChI

InChI=1S/C21H25N5S/c1-2-17-8-10-18(11-9-17)20-22-21(27)26(23-20)16-24-12-14-25(15-13-24)19-6-4-3-5-7-19/h3-11H,2,12-16H2,1H3,(H,22,23,27)/p+1