3-fluoro-5-(4-methoxy-6-oxo-1H-1,3,5-triazin-2-yl)benzonitrile

C11H7FN4O2 — CID 106518769

IUPAC3-fluoro-5-(4-methoxy-6-oxo-1H-1,3,5-triazin-2-yl)benzonitrile
SMILESCOc1nc(-c2cc(F)cc(C#N)c2)[nH]c(=O)n1
InChIInChI=1S/C11H7FN4O2/c1-18-11-15-9(14-10(17)16-11)7-2-6(5-13)3-8(12)4-7/h2-4H,1H3,(H,14,15,16,17)
InChIKeyLZFMIQZZFMQVFH-UHFFFAOYSA-N
MW246.20 g/mol
LogP0.85
Rot. Bonds2

About 3-fluoro-5-(4-methoxy-6-oxo-1H-1,3,5-triazin-2-yl)benzonitrile

3-fluoro-5-(4-methoxy-6-oxo-1H-1,3,5-triazin-2-yl)benzonitrile (PubChem CID 106518769) has the molecular formula C11H7FN4O2 and a molecular weight of 246.20 g/mol. Its IUPAC name is 3-fluoro-5-(4-methoxy-6-oxo-1H-1,3,5-triazin-2-yl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(4-methoxy-6-oxo-1H-1,3,5-triazin-2-yl)benzonitrile
PubChem CID106518769
Molecular FormulaC11H7FN4O2
Molecular Weight246.20 g/mol
Exact Mass246.06
IUPAC Name3-fluoro-5-(4-methoxy-6-oxo-1H-1,3,5-triazin-2-yl)benzonitrile
SMILESCOc1nc(-c2cc(F)cc(C#N)c2)[nH]c(=O)n1
InChIInChI=1S/C11H7FN4O2/c1-18-11-15-9(14-10(17)16-11)7-2-6(5-13)3-8(12)4-7/h2-4H,1H3,(H,14,15,16,17)
InChIKeyLZFMIQZZFMQVFH-UHFFFAOYSA-N
XLogP0.85
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.20
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-5-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]benzonitrile
CID 66423329
4-methoxy-6-(3-methylphenyl)-1H-1,3,5-triazin-2-one
CID 106515333
3-fluoro-5-(5-methyl-6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)benzonitrile
CID 136769392
3-(2-tert-butyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-5-fluorobenzonitrile
CID 136769377
6-(3-chloro-4-methylphenyl)-4-methoxy-1H-1,3,5-triazin-2-one
CID 106520374
3-(2,4-dimethoxyphenyl)-5-fluorobenzonitrile
CID 172990799
3-(3-amino-5,6-dimethylpyrazin-2-yl)-5-fluorobenzonitrile
CID 66424519
2,4,6-tris(3-cyano-5-fluorophenyl)pyridine-3,5-dicarbonitrile
CID 169021886
3-fluoro-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile
CID 122185325
3-(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-5-fluorobenzonitrile
CID 66425508
6-(2,4-dichlorophenyl)-4-methoxy-1H-1,3,5-triazin-2-one
CID 106517961
3-(4-aminopyrimidin-2-yl)-5-fluorobenzonitrile
CID 116795274

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(4-methoxy-6-oxo-1H-1,3,5-triazin-2-yl)benzonitrile?
The IUPAC name of 3-fluoro-5-(4-methoxy-6-oxo-1H-1,3,5-triazin-2-yl)benzonitrile (CID 106518769) is 3-fluoro-5-(4-methoxy-6-oxo-1H-1,3,5-triazin-2-yl)benzonitrile.
What is the SMILES notation for 3-fluoro-5-(4-methoxy-6-oxo-1H-1,3,5-triazin-2-yl)benzonitrile?
The canonical SMILES for 3-fluoro-5-(4-methoxy-6-oxo-1H-1,3,5-triazin-2-yl)benzonitrile is COc1nc(-c2cc(F)cc(C#N)c2)[nH]c(=O)n1.
What is the InChIKey of 3-fluoro-5-(4-methoxy-6-oxo-1H-1,3,5-triazin-2-yl)benzonitrile?
The InChIKey is LZFMIQZZFMQVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN4O2/c1-18-11-15-9(14-10(17)16-11)7-2-6(5-13)3-8(12)4-7/h2-4H,1H3,(H,14,15,16,17).
What are the key properties of 3-fluoro-5-(4-methoxy-6-oxo-1H-1,3,5-triazin-2-yl)benzonitrile?
3-fluoro-5-(4-methoxy-6-oxo-1H-1,3,5-triazin-2-yl)benzonitrile has a molecular weight of 246.20 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(4-methoxy-6-oxo-1H-1,3,5-triazin-2-yl)benzonitrile is sourced from PubChem (CID 106518769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).