1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one

Systemtic Name: 1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one Openeye Name: 1-[4-(o-tolylmethyl)piperazin-4-ium-1-yl]-3-[3-(2-thienyl)-5-thioxo-1H-1,2,4-triazol-4-yl]propan-1-one CAS Name: 1-[4-[(2-methylphenyl)methyl]-1-piperazin-4-iumyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-1-propanone IUPAC Name: 1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one Traditional Name: 1-[4-(2-methylbenzyl)piperazin-4-ium-1-yl]-3-[3-(2-thienyl)-5-thioxo-1H-1,2,4-triazol-4-yl]propan-1-one Formula: C21H26N5OS2+ MolecularWeight: 428.59404

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CCN(CC2)C(=O)CCN3C(=NNC3=S)C4=CC=CS4

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CCN(CC2)C(=O)CCN3C(=NNC3=S)C4=CC=CS4

InChI

InChI=1S/C21H25N5OS2/c1-16-5-2-3-6-17(16)15-24-10-12-25(13-11-24)19(27)8-9-26-20(22-23-21(26)28)18-7-4-14-29-18/h2-7,14H,8-13,15H2,1H3,(H,23,28)/p+1