4-fluoro-2-[(6-methyl-5-oxo-3-piperidin-1-yl-1,2,4-triazin-4-yl)methyl]benzonitrile

C17H18FN5O — CID 164588387

IUPAC4-fluoro-2-[(6-methyl-5-oxo-3-piperidin-1-yl-1,2,4-triazin-4-yl)methyl]benzonitrile
SMILESCc1nnc(N2CCCCC2)n(Cc2cc(F)ccc2C#N)c1=O
InChIInChI=1S/C17H18FN5O/c1-12-16(24)23(11-14-9-15(18)6-5-13(14)10-19)17(21-20-12)22-7-3-2-4-8-22/h5-6,9H,2-4,7-8,11H2,1H3
InChIKeyRIZBIKITKGGTGA-UHFFFAOYSA-N
MW327.36 g/mol
LogP2.00
Rot. Bonds3

About 4-fluoro-2-[(6-methyl-5-oxo-3-piperidin-1-yl-1,2,4-triazin-4-yl)methyl]benzonitrile

4-fluoro-2-[(6-methyl-5-oxo-3-piperidin-1-yl-1,2,4-triazin-4-yl)methyl]benzonitrile (PubChem CID 164588387) has the molecular formula C17H18FN5O and a molecular weight of 327.36 g/mol. Its IUPAC name is 4-fluoro-2-[(6-methyl-5-oxo-3-piperidin-1-yl-1,2,4-triazin-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[(6-methyl-5-oxo-3-piperidin-1-yl-1,2,4-triazin-4-yl)methyl]benzonitrile
PubChem CID164588387
Molecular FormulaC17H18FN5O
Molecular Weight327.36 g/mol
Exact Mass327.15
IUPAC Name4-fluoro-2-[(6-methyl-5-oxo-3-piperidin-1-yl-1,2,4-triazin-4-yl)methyl]benzonitrile
SMILESCc1nnc(N2CCCCC2)n(Cc2cc(F)ccc2C#N)c1=O
InChIInChI=1S/C17H18FN5O/c1-12-16(24)23(11-14-9-15(18)6-5-13(14)10-19)17(21-20-12)22-7-3-2-4-8-22/h5-6,9H,2-4,7-8,11H2,1H3
InChIKeyRIZBIKITKGGTGA-UHFFFAOYSA-N
XLogP2.00
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(6-methyl-5-oxo-3-piperidin-1-yl-1,2,4-triazin-4-yl)methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[(6-methyl-5-oxo-3-piperidin-1-yl-1,2,4-triazin-4-yl)methyl]benzonitrile (CID 164588387) is 4-fluoro-2-[(6-methyl-5-oxo-3-piperidin-1-yl-1,2,4-triazin-4-yl)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[(6-methyl-5-oxo-3-piperidin-1-yl-1,2,4-triazin-4-yl)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[(6-methyl-5-oxo-3-piperidin-1-yl-1,2,4-triazin-4-yl)methyl]benzonitrile is Cc1nnc(N2CCCCC2)n(Cc2cc(F)ccc2C#N)c1=O.
What is the InChIKey of 4-fluoro-2-[(6-methyl-5-oxo-3-piperidin-1-yl-1,2,4-triazin-4-yl)methyl]benzonitrile?
The InChIKey is RIZBIKITKGGTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O/c1-12-16(24)23(11-14-9-15(18)6-5-13(14)10-19)17(21-20-12)22-7-3-2-4-8-22/h5-6,9H,2-4,7-8,11H2,1H3.
What are the key properties of 4-fluoro-2-[(6-methyl-5-oxo-3-piperidin-1-yl-1,2,4-triazin-4-yl)methyl]benzonitrile?
4-fluoro-2-[(6-methyl-5-oxo-3-piperidin-1-yl-1,2,4-triazin-4-yl)methyl]benzonitrile has a molecular weight of 327.36 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(6-methyl-5-oxo-3-piperidin-1-yl-1,2,4-triazin-4-yl)methyl]benzonitrile is sourced from PubChem (CID 164588387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).