2-[[5-(hydroxymethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(1-phenylethyl)butanamide

Systemtic Name: 2-[[5-(hydroxymethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(1-phenylethyl)butanamide Openeye Name: 2-[[5-(hydroxymethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(1-phenylethyl)butanamide CAS Name: 2-[[5-(hydroxymethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]thio]-N-(1-phenylethyl)butanamide IUPAC Name: 2-[[5-(hydroxymethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(1-phenylethyl)butanamide Traditional Name: 2-[(5-methylol-[1,2,4]triazin[5,6-b]indol-3-yl)thio]-N-(1-phenylethyl)butyramide Formula: C22H23N5O2S MolecularWeight: 421.51532

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC(C)C1=CC=CC=C1)SC2=NC3=C(C4=CC=CC=C4N3CO)N=N2

Isomeric SMILES

CCC(C(=O)NC(C)C1=CC=CC=C1)SC2=NC3=C(C4=CC=CC=C4N3CO)N=N2

InChI

InChI=1S/C22H23N5O2S/c1-3-18(21(29)23-14(2)15-9-5-4-6-10-15)30-22-24-20-19(25-26-22)16-11-7-8-12-17(16)27(20)13-28/h4-12,14,18,28H,3,13H2,1-2H3,(H,23,29)