5-(5-chloranyl-2-methoxy-phenyl)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1H-1,2,4-triazole-3-thione

Systemtic Name: 5-(5-chloranyl-2-methoxy-phenyl)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1H-1,2,4-triazole-3-thione Openeye Name: 5-(5-chloro-2-methoxy-phenyl)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1H-1,2,4-triazole-3-thione CAS Name: 5-(5-chloro-2-methoxyphenyl)-2-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-1H-1,2,4-triazole-3-thione IUPAC Name: 5-(5-chloro-2-methoxyphenyl)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1H-1,2,4-triazole-3-thione Traditional Name: 5-(5-chloro-2-methoxy-phenyl)-2-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]-1H-1,2,4-triazole-3-thione Formula: C18H21ClN7OS+ MolecularWeight: 418.92364

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)Cl)C2=NC(=S)N(N2)C[NH+]3CCN(CC3)C4=NC=CC=N4

Isomeric SMILES

COC1=C(C=C(C=C1)Cl)C2=NC(=S)N(N2)C[NH+]3CCN(CC3)C4=NC=CC=N4

InChI

InChI=1S/C18H20ClN7OS/c1-27-15-4-3-13(19)11-14(15)16-22-18(28)26(23-16)12-24-7-9-25(10-8-24)17-20-5-2-6-21-17/h2-6,11H,7-10,12H2,1H3,(H,22,23,28)/p+1