1-[4-chloro-2-(5-fluoro-2-oxo-1H-pyridin-4-yl)phenyl]triazole-4-carbonitrile

C14H7ClFN5O — CID 171779042

IUPAC1-[4-chloro-2-(5-fluoro-2-oxo-1H-pyridin-4-yl)phenyl]triazole-4-carbonitrile
SMILESN#Cc1cn(-c2ccc(Cl)cc2-c2cc(=O)[nH]cc2F)nn1
InChIInChI=1S/C14H7ClFN5O/c15-8-1-2-13(21-7-9(5-17)19-20-21)11(3-8)10-4-14(22)18-6-12(10)16/h1-4,6-7H,(H,18,22)
InChIKeyMQIQMJFCOUNXQF-UHFFFAOYSA-N
MW315.70 g/mol
LogP2.29
Rot. Bonds2

About 1-[4-chloro-2-(5-fluoro-2-oxo-1H-pyridin-4-yl)phenyl]triazole-4-carbonitrile

1-[4-chloro-2-(5-fluoro-2-oxo-1H-pyridin-4-yl)phenyl]triazole-4-carbonitrile (PubChem CID 171779042) has the molecular formula C14H7ClFN5O and a molecular weight of 315.70 g/mol. Its IUPAC name is 1-[4-chloro-2-(5-fluoro-2-oxo-1H-pyridin-4-yl)phenyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name1-[4-chloro-2-(5-fluoro-2-oxo-1H-pyridin-4-yl)phenyl]triazole-4-carbonitrile
PubChem CID171779042
Molecular FormulaC14H7ClFN5O
Molecular Weight315.70 g/mol
Exact Mass315.03
IUPAC Name1-[4-chloro-2-(5-fluoro-2-oxo-1H-pyridin-4-yl)phenyl]triazole-4-carbonitrile
SMILESN#Cc1cn(-c2ccc(Cl)cc2-c2cc(=O)[nH]cc2F)nn1
InChIInChI=1S/C14H7ClFN5O/c15-8-1-2-13(21-7-9(5-17)19-20-21)11(3-8)10-4-14(22)18-6-12(10)16/h1-4,6-7H,(H,18,22)
InChIKeyMQIQMJFCOUNXQF-UHFFFAOYSA-N
XLogP2.29
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.70
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(5-fluoro-2-oxo-1H-pyridin-4-yl)phenyl]triazole-4-carbonitrile?
The IUPAC name of 1-[4-chloro-2-(5-fluoro-2-oxo-1H-pyridin-4-yl)phenyl]triazole-4-carbonitrile (CID 171779042) is 1-[4-chloro-2-(5-fluoro-2-oxo-1H-pyridin-4-yl)phenyl]triazole-4-carbonitrile.
What is the SMILES notation for 1-[4-chloro-2-(5-fluoro-2-oxo-1H-pyridin-4-yl)phenyl]triazole-4-carbonitrile?
The canonical SMILES for 1-[4-chloro-2-(5-fluoro-2-oxo-1H-pyridin-4-yl)phenyl]triazole-4-carbonitrile is N#Cc1cn(-c2ccc(Cl)cc2-c2cc(=O)[nH]cc2F)nn1.
What is the InChIKey of 1-[4-chloro-2-(5-fluoro-2-oxo-1H-pyridin-4-yl)phenyl]triazole-4-carbonitrile?
The InChIKey is MQIQMJFCOUNXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClFN5O/c15-8-1-2-13(21-7-9(5-17)19-20-21)11(3-8)10-4-14(22)18-6-12(10)16/h1-4,6-7H,(H,18,22).
What are the key properties of 1-[4-chloro-2-(5-fluoro-2-oxo-1H-pyridin-4-yl)phenyl]triazole-4-carbonitrile?
1-[4-chloro-2-(5-fluoro-2-oxo-1H-pyridin-4-yl)phenyl]triazole-4-carbonitrile has a molecular weight of 315.70 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(5-fluoro-2-oxo-1H-pyridin-4-yl)phenyl]triazole-4-carbonitrile is sourced from PubChem (CID 171779042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).