2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methyl-propanenitrile phosphate

Systemtic Name: 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methyl-propanenitrile phosphate Openeye Name: 2-[3-(1-cyano-1-methyl-ethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methyl-propanenitrile phosphate CAS Name: 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile phosphate IUPAC Name: 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile phosphate Traditional Name: 2-[3-(1-cyano-1-methyl-ethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methyl-propionitrile phosphate Formula: C17H19N5O4P-3 MolecularWeight: 388.337621

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#N.[O-]P(=O)([O-])[O-]

Isomeric SMILES

CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#N.[O-]P(=O)([O-])[O-]

InChI

InChI=1S/C17H19N5.H3O4P/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19;1-5(2,3)4/h5-7,11-12H,8H2,1-4H3;(H3,1,2,3,4)/p-3