[4-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-1,4-diazepan-4-ium-1-yl]-phenyl-methanone

Systemtic Name: [4-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-1,4-diazepan-4-ium-1-yl]-phenyl-methanone Openeye Name: [4-[(3,4-dicyclopropyl-5-thioxo-1,2,4-triazol-1-yl)methyl]-1,4-diazepan-4-ium-1-yl]-phenyl-methanone CAS Name: [4-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-1,4-diazepan-4-ium-1-yl]-phenylmethanone IUPAC Name: [4-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-1,4-diazepan-4-ium-1-yl]-phenylmethanone Traditional Name: [4-[(3,4-dicyclopropyl-5-thioxo-1,2,4-triazol-1-yl)methyl]-1,4-diazepan-4-ium-1-yl]-phenyl-methanone Formula: C21H28N5OS+ MolecularWeight: 398.54492

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C(=O)C2=CC=CC=C2)CN3C(=S)N(C(=N3)C4CC4)C5CC5

Isomeric SMILES

C1C[NH+](CCN(C1)C(=O)C2=CC=CC=C2)CN3C(=S)N(C(=N3)C4CC4)C5CC5

InChI

InChI=1S/C21H27N5OS/c27-20(17-5-2-1-3-6-17)24-12-4-11-23(13-14-24)15-25-21(28)26(18-9-10-18)19(22-25)16-7-8-16/h1-3,5-6,16,18H,4,7-15H2/p+1