3-[[4-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

Systemtic Name: 3-[[4-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one Openeye Name: 3-[[4-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one CAS Name: 3-[[[4-phenyl-5-(1-piperidin-1-iumylmethyl)-1,2,4-triazol-3-yl]thio]methyl]-1,2,3-benzotriazin-4-one IUPAC Name: 3-[[4-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one Traditional Name: 3-[[[4-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]thio]methyl]-1,2,3-benzotriazin-4-one Formula: C22H24N7OS+ MolecularWeight: 434.53726

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](CC1)CC2=NN=C(N2C3=CC=CC=C3)SCN4C(=O)C5=CC=CC=C5N=N4

Isomeric SMILES

C1CC[NH+](CC1)CC2=NN=C(N2C3=CC=CC=C3)SCN4C(=O)C5=CC=CC=C5N=N4

InChI

InChI=1S/C22H23N7OS/c30-21-18-11-5-6-12-19(18)23-26-28(21)16-31-22-25-24-20(15-27-13-7-2-8-14-27)29(22)17-9-3-1-4-10-17/h1,3-6,9-12H,2,7-8,13-16H2/p+1