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

Systemtic Name: 4-butyl-5-(4-methoxyphenyl)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Openeye Name: 4-butyl-5-(4-methoxyphenyl)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione CAS Name: 4-butyl-5-(4-methoxyphenyl)-2-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-1,2,4-triazole-3-thione IUPAC Name: 4-butyl-5-(4-methoxyphenyl)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Traditional Name: 4-butyl-5-(4-methoxyphenyl)-2-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione Formula: C22H30N7OS+ MolecularWeight: 440.5849

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NN(C1=S)C[NH+]2CCN(CC2)C3=NC=CC=N3)C4=CC=C(C=C4)OC

Isomeric SMILES

CCCCN1C(=NN(C1=S)C[NH+]2CCN(CC2)C3=NC=CC=N3)C4=CC=C(C=C4)OC

InChI

InChI=1S/C22H29N7OS/c1-3-4-12-28-20(18-6-8-19(30-2)9-7-18)25-29(22(28)31)17-26-13-15-27(16-14-26)21-23-10-5-11-24-21/h5-11H,3-4,12-17H2,1-2H3/p+1