2-(4-methyl-1,3-thiazol-2-yl)-1-[4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperazin-4-ium-1-yl]ethanone

Systemtic Name: 2-(4-methyl-1,3-thiazol-2-yl)-1-[4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperazin-4-ium-1-yl]ethanone Openeye Name: 2-(4-methylthiazol-2-yl)-1-[4-[(3-thioxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperazin-4-ium-1-yl]ethanone CAS Name: 2-(4-methyl-2-thiazolyl)-1-[4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]-1-piperazin-4-iumyl]ethanone IUPAC Name: 2-(4-methyl-1,3-thiazol-2-yl)-1-[4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]piperazin-4-ium-1-yl]ethanone Traditional Name: 2-(4-methylthiazol-2-yl)-1-[4-[(3-thioxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazol[4,3-a]azepin-2-yl)methyl]piperazin-4-ium-1-yl]ethanone Formula: C18H27N6OS2+ MolecularWeight: 407.57658

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CSC(=N1)CC(=O)N2CC[NH+](CC2)CN3C(=S)N4CCCCCC4=N3

Isomeric SMILES

CC1=CSC(=N1)CC(=O)N2CC[NH+](CC2)CN3C(=S)N4CCCCCC4=N3

InChI

InChI=1S/C18H26N6OS2/c1-14-12-27-16(19-14)11-17(25)22-9-7-21(8-10-22)13-24-18(26)23-6-4-2-3-5-15(23)20-24/h12H,2-11,13H2,1H3/p+1