2-(2-hexoxyethylsulfanyl)-6-iodanyl-7-isocyano-8-phenyl-1H-pyrrolo[1,2-a][1,3,5]triazin-4-one

Systemtic Name: 2-(2-hexoxyethylsulfanyl)-6-iodanyl-7-isocyano-8-phenyl-1H-pyrrolo[1,2-a][1,3,5]triazin-4-one Openeye Name: 2-(2-hexoxyethylsulfanyl)-6-iodo-7-isocyano-8-phenyl-1H-pyrrolo[1,2-a][1,3,5]triazin-4-one CAS Name: 2-(2-hexoxyethylthio)-6-iodo-7-isocyano-8-phenyl-1H-pyrrolo[1,2-a][1,3,5]triazin-4-one IUPAC Name: 2-(2-hexoxyethylsulfanyl)-6-iodo-7-isocyano-8-phenyl-1H-pyrrolo[1,2-a][1,3,5]triazin-4-one Traditional Name: 2-(2-hexoxyethylthio)-6-iodo-7-isocyano-8-phenyl-1H-pyrrolo[1,2-a][1,3,5]triazin-4-one Formula: C21H23IN4O2S MolecularWeight: 522.40239

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCOCCSC1=NC(=O)N2C(=C(C(=C2I)[N+]#[C-])C3=CC=CC=C3)N1

Isomeric SMILES

CCCCCCOCCSC1=NC(=O)N2C(=C(C(=C2I)[N+]#[C-])C3=CC=CC=C3)N1

InChI

InChI=1S/C21H23IN4O2S/c1-3-4-5-9-12-28-13-14-29-20-24-19-16(15-10-7-6-8-11-15)17(23-2)18(22)26(19)21(27)25-20/h6-8,10-11H,3-5,9,12-14H2,1H3,(H,24,25,27)