2-(azocan-1-ium-1-ylmethyl)-4-phenyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Systemtic Name: 2-(azocan-1-ium-1-ylmethyl)-4-phenyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one Openeye Name: 2-(azocan-1-ium-1-ylmethyl)-4-phenyl-1-thioxo-[1,2,4]triazolo[4,3-a]quinazolin-5-one CAS Name: 2-(1-azocan-1-iumylmethyl)-4-phenyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one IUPAC Name: 2-(azocan-1-ium-1-ylmethyl)-4-phenyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one Traditional Name: 2-(azocan-1-ium-1-ylmethyl)-4-phenyl-1-thioxo-[1,2,4]triazolo[4,3-a]quinazolin-5-one Formula: C23H26N5OS+ MolecularWeight: 420.55044

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CCC1)CN2C(=S)N3C4=CC=CC=C4C(=O)N(C3=N2)C5=CC=CC=C5

Isomeric SMILES

C1CCC[NH+](CCC1)CN2C(=S)N3C4=CC=CC=C4C(=O)N(C3=N2)C5=CC=CC=C5

InChI

InChI=1S/C23H25N5OS/c29-21-19-13-7-8-14-20(19)28-22(27(21)18-11-5-4-6-12-18)24-26(23(28)30)17-25-15-9-2-1-3-10-16-25/h4-8,11-14H,1-3,9-10,15-17H2/p+1