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

Systemtic Name: 2-(azocan-1-ium-1-ylmethyl)-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one Openeye Name: 4-allyl-2-(azocan-1-ium-1-ylmethyl)-1-thioxo-[1,2,4]triazolo[4,3-a]quinazolin-5-one CAS Name: 2-(1-azocan-1-iumylmethyl)-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one IUPAC Name: 2-(azocan-1-ium-1-ylmethyl)-4-prop-2-enyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one Traditional Name: 4-allyl-2-(azocan-1-ium-1-ylmethyl)-1-thioxo-[1,2,4]triazolo[4,3-a]quinazolin-5-one Formula: C20H26N5OS+ MolecularWeight: 384.51834

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Descriptors Computed from Structure

Canonical SMILES:

C=CCN1C(=O)C2=CC=CC=C2N3C1=NN(C3=S)C[NH+]4CCCCCCC4

Isomeric SMILES

C=CCN1C(=O)C2=CC=CC=C2N3C1=NN(C3=S)C[NH+]4CCCCCCC4

InChI

InChI=1S/C20H25N5OS/c1-2-12-23-18(26)16-10-6-7-11-17(16)25-19(23)21-24(20(25)27)15-22-13-8-4-3-5-9-14-22/h2,6-7,10-11H,1,3-5,8-9,12-15H2/p+1