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

Systemtic Name: 5-(furan-2-yl)-4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Openeye Name: 5-(2-furyl)-4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione CAS Name: 5-(2-furanyl)-4-phenyl-2-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-1,2,4-triazole-3-thione IUPAC Name: 5-(furan-2-yl)-4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Traditional Name: 5-(2-furyl)-4-phenyl-2-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione Formula: C21H22N7OS+ MolecularWeight: 420.51068

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CN2C(=S)N(C(=N2)C3=CC=CO3)C4=CC=CC=C4)C5=NC=CC=N5

Isomeric SMILES

C1CN(CC[NH+]1CN2C(=S)N(C(=N2)C3=CC=CO3)C4=CC=CC=C4)C5=NC=CC=N5

InChI

InChI=1S/C21H21N7OS/c30-21-27(16-25-11-13-26(14-12-25)20-22-9-5-10-23-20)24-19(18-8-4-15-29-18)28(21)17-6-2-1-3-7-17/h1-10,15H,11-14,16H2/p+1