1-[4-chloro-3-fluoro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]triazole-4-carbonitrile

C13H6ClFN6O — CID 136947818

IUPAC1-[4-chloro-3-fluoro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]triazole-4-carbonitrile
SMILESN#Cc1cn(-c2ccc(Cl)c(F)c2-c2cc(=O)[nH]cn2)nn1
InChIInChI=1S/C13H6ClFN6O/c14-8-1-2-10(21-5-7(4-16)19-20-21)12(13(8)15)9-3-11(22)18-6-17-9/h1-3,5-6H,(H,17,18,22)
InChIKeyUONGQWKMONRFSB-UHFFFAOYSA-N
MW316.68 g/mol
LogP1.68
Rot. Bonds2

About 1-[4-chloro-3-fluoro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]triazole-4-carbonitrile

1-[4-chloro-3-fluoro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]triazole-4-carbonitrile (PubChem CID 136947818) has the molecular formula C13H6ClFN6O and a molecular weight of 316.68 g/mol. Its IUPAC name is 1-[4-chloro-3-fluoro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name1-[4-chloro-3-fluoro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]triazole-4-carbonitrile
PubChem CID136947818
Molecular FormulaC13H6ClFN6O
Molecular Weight316.68 g/mol
Exact Mass316.03
IUPAC Name1-[4-chloro-3-fluoro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]triazole-4-carbonitrile
SMILESN#Cc1cn(-c2ccc(Cl)c(F)c2-c2cc(=O)[nH]cn2)nn1
InChIInChI=1S/C13H6ClFN6O/c14-8-1-2-10(21-5-7(4-16)19-20-21)12(13(8)15)9-3-11(22)18-6-17-9/h1-3,5-6H,(H,17,18,22)
InChIKeyUONGQWKMONRFSB-UHFFFAOYSA-N
XLogP1.68
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.68
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-fluoro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]triazole-4-carbonitrile?
The IUPAC name of 1-[4-chloro-3-fluoro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]triazole-4-carbonitrile (CID 136947818) is 1-[4-chloro-3-fluoro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]triazole-4-carbonitrile.
What is the SMILES notation for 1-[4-chloro-3-fluoro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]triazole-4-carbonitrile?
The canonical SMILES for 1-[4-chloro-3-fluoro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]triazole-4-carbonitrile is N#Cc1cn(-c2ccc(Cl)c(F)c2-c2cc(=O)[nH]cn2)nn1.
What is the InChIKey of 1-[4-chloro-3-fluoro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]triazole-4-carbonitrile?
The InChIKey is UONGQWKMONRFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClFN6O/c14-8-1-2-10(21-5-7(4-16)19-20-21)12(13(8)15)9-3-11(22)18-6-17-9/h1-3,5-6H,(H,17,18,22).
What are the key properties of 1-[4-chloro-3-fluoro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]triazole-4-carbonitrile?
1-[4-chloro-3-fluoro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]triazole-4-carbonitrile has a molecular weight of 316.68 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-fluoro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]triazole-4-carbonitrile is sourced from PubChem (CID 136947818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).