azepan-1-yl-[1-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]piperidin-1-ium-4-yl]methanone

Systemtic Name: azepan-1-yl-[1-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]piperidin-1-ium-4-yl]methanone Openeye Name: azepan-1-yl-[1-[(5-phenyl-3-thioxo-1H-1,2,4-triazol-2-yl)methyl]piperidin-1-ium-4-yl]methanone CAS Name: 1-azepanyl-[1-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]-4-piperidin-1-iumyl]methanone IUPAC Name: azepan-1-yl-[1-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]piperidin-1-ium-4-yl]methanone Traditional Name: azepan-1-yl-[1-[(5-phenyl-3-thioxo-1H-1,2,4-triazol-2-yl)methyl]piperidin-1-ium-4-yl]methanone Formula: C21H30N5OS+ MolecularWeight: 400.5608

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)C2CC[NH+](CC2)CN3C(=S)N=C(N3)C4=CC=CC=C4

Isomeric SMILES

C1CCCN(CC1)C(=O)C2CC[NH+](CC2)CN3C(=S)N=C(N3)C4=CC=CC=C4

InChI

InChI=1S/C21H29N5OS/c27-20(25-12-6-1-2-7-13-25)18-10-14-24(15-11-18)16-26-21(28)22-19(23-26)17-8-4-3-5-9-17/h3-5,8-9,18H,1-2,6-7,10-16H2,(H,22,23,28)/p+1