[2-(1-tert-butyl-6-oxidanyl-3-phenyl-3H-1,2,4-triazepin-2-yl)-2-oxidanylidene-ethyl] thiocyanate

Systemtic Name: [2-(1-tert-butyl-6-oxidanyl-3-phenyl-3H-1,2,4-triazepin-2-yl)-2-oxidanylidene-ethyl] thiocyanate Openeye Name: [2-(1-tert-butyl-6-hydroxy-3-phenyl-3H-1,2,4-triazepin-2-yl)-2-oxo-ethyl] thiocyanate CAS Name: thiocyanic acid [2-(1-tert-butyl-6-hydroxy-3-phenyl-3H-1,2,4-triazepin-2-yl)-2-oxoethyl] ester IUPAC Name: [2-(1-tert-butyl-6-hydroxy-3-phenyl-3H-1,2,4-triazepin-2-yl)-2-oxoethyl] thiocyanate Traditional Name: thiocyanic acid [2-(1-tert-butyl-6-hydroxy-3-phenyl-3H-1,2,4-triazepin-2-yl)-2-keto-ethyl] ester Formula: C17H20N4O2S MolecularWeight: 344.4313

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)N1C=C(C=NC(N1C(=O)CSC#N)C2=CC=CC=C2)O

Isomeric SMILES

CC(C)(C)N1C=C(C=NC(N1C(=O)CSC#N)C2=CC=CC=C2)O

InChI

InChI=1S/C17H20N4O2S/c1-17(2,3)20-10-14(22)9-19-16(13-7-5-4-6-8-13)21(20)15(23)11-24-12-18/h4-10,16,22H,11H2,1-3H3