2,2-dimethylpropyl 1-(5-phenyl-1,2,4-triazin-3-yl)hex-5-yne-1-sulfonate

Systemtic Name: 2,2-dimethylpropyl 1-(5-phenyl-1,2,4-triazin-3-yl)hex-5-yne-1-sulfonate Openeye Name: 2,2-dimethylpropyl 1-(5-phenyl-1,2,4-triazin-3-yl)hex-5-yne-1-sulfonate CAS Name: 1-(5-phenyl-1,2,4-triazin-3-yl)-5-hexyne-1-sulfonic acid 2,2-dimethylpropyl ester IUPAC Name: 2,2-dimethylpropyl 1-(5-phenyl-1,2,4-triazin-3-yl)hex-5-yne-1-sulfonate Traditional Name: 1-(5-phenyl-1,2,4-triazin-3-yl)hex-5-yne-1-sulfonic acid neopentyl ester Formula: C20H25N3O3S MolecularWeight: 387.4958

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)COS(=O)(=O)C(CCCC#C)C1=NC(=CN=N1)C2=CC=CC=C2

Isomeric SMILES

CC(C)(C)COS(=O)(=O)C(CCCC#C)C1=NC(=CN=N1)C2=CC=CC=C2

InChI

InChI=1S/C20H25N3O3S/c1-5-6-8-13-18(27(24,25)26-15-20(2,3)4)19-22-17(14-21-23-19)16-11-9-7-10-12-16/h1,7,9-12,14,18H,6,8,13,15H2,2-4H3