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

Systemtic Name: 3-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one Openeye Name: 3-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one CAS Name: 3-[[[4-phenyl-5-(1-pyrrolidin-1-iumylmethyl)-1,2,4-triazol-3-yl]thio]methyl]-1,2,3-benzotriazin-4-one IUPAC Name: 3-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one Traditional Name: 3-[[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]thio]methyl]-1,2,3-benzotriazin-4-one Formula: C21H22N7OS+ MolecularWeight: 420.51068

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](C1)CC2=NN=C(N2C3=CC=CC=C3)SCN4C(=O)C5=CC=CC=C5N=N4

Isomeric SMILES

C1CC[NH+](C1)CC2=NN=C(N2C3=CC=CC=C3)SCN4C(=O)C5=CC=CC=C5N=N4

InChI

InChI=1S/C21H21N7OS/c29-20-17-10-4-5-11-18(17)22-25-27(20)15-30-21-24-23-19(14-26-12-6-7-13-26)28(21)16-8-2-1-3-9-16/h1-5,8-11H,6-7,12-15H2/p+1