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

Systemtic Name: 2-(azocan-1-ium-1-ylmethyl)-4-butyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one Openeye Name: 2-(azocan-1-ium-1-ylmethyl)-4-butyl-1-thioxo-[1,2,4]triazolo[4,3-a]quinazolin-5-one CAS Name: 2-(1-azocan-1-iumylmethyl)-4-butyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one IUPAC Name: 2-(azocan-1-ium-1-ylmethyl)-4-butyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one Traditional Name: 2-(azocan-1-ium-1-ylmethyl)-4-butyl-1-thioxo-[1,2,4]triazolo[4,3-a]quinazolin-5-one Formula: C21H30N5OS+ MolecularWeight: 400.5608

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=O)C2=CC=CC=C2N3C1=NN(C3=S)C[NH+]4CCCCCCC4

Isomeric SMILES

CCCCN1C(=O)C2=CC=CC=C2N3C1=NN(C3=S)C[NH+]4CCCCCCC4

InChI

InChI=1S/C21H29N5OS/c1-2-3-15-24-19(27)17-11-7-8-12-18(17)26-20(24)22-25(21(26)28)16-23-13-9-5-4-6-10-14-23/h7-8,11-12H,2-6,9-10,13-16H2,1H3/p+1