2-(3-phenoxyphenyl)-2-(1H-1,2,4-triazol-1-ium-1-ylmethyl)hexanenitrile chloride

Systemtic Name: 2-(3-phenoxyphenyl)-2-(1H-1,2,4-triazol-1-ium-1-ylmethyl)hexanenitrile chloride Openeye Name: 2-(3-phenoxyphenyl)-2-(1H-1,2,4-triazol-1-ium-1-ylmethyl)hexanenitrile chloride CAS Name: 2-(3-phenoxyphenyl)-2-(1H-1,2,4-triazol-1-ium-1-ylmethyl)hexanenitrile chloride IUPAC Name: 2-(3-phenoxyphenyl)-2-(1H-1,2,4-triazol-1-ium-1-ylmethyl)hexanenitrile chloride Traditional Name: 2-(3-phenoxyphenyl)-2-(1H-1,2,4-triazol-1-ium-1-ylmethyl)hexanenitrile chloride Formula: C21H23ClN4O MolecularWeight: 382.88652

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C[NH+]1C=NC=N1)(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3.[Cl-]

Isomeric SMILES

CCCCC(C[NH+]1C=NC=N1)(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3.[Cl-]

InChI

InChI=1S/C21H22N4O.ClH/c1-2-3-12-21(14-22,15-25-17-23-16-24-25)18-8-7-11-20(13-18)26-19-9-5-4-6-10-19;/h4-11,13,16-17H,2-3,12,15H2,1H3;1H