2,5-difluoro-4-(7-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile

C14H8F2N4O — CID 12040807

IUPAC2,5-difluoro-4-(7-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile
SMILESCc1ccn2c(=O)n(-c3cc(F)c(C#N)cc3F)nc2c1
InChIInChI=1S/C14H8F2N4O/c1-8-2-3-19-13(4-8)18-20(14(19)21)12-6-10(15)9(7-17)5-11(12)16/h2-6H,1H3
InChIKeyLMOVJGUJCAQCFD-UHFFFAOYSA-N
MW286.24 g/mol
LogP1.94
Rot. Bonds1

About 2,5-difluoro-4-(7-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile

2,5-difluoro-4-(7-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile (PubChem CID 12040807) has the molecular formula C14H8F2N4O and a molecular weight of 286.24 g/mol. Its IUPAC name is 2,5-difluoro-4-(7-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile.

Molecular Properties

Compound Name2,5-difluoro-4-(7-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile
PubChem CID12040807
Molecular FormulaC14H8F2N4O
Molecular Weight286.24 g/mol
Exact Mass286.07
IUPAC Name2,5-difluoro-4-(7-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile
SMILESCc1ccn2c(=O)n(-c3cc(F)c(C#N)cc3F)nc2c1
InChIInChI=1S/C14H8F2N4O/c1-8-2-3-19-13(4-8)18-20(14(19)21)12-6-10(15)9(7-17)5-11(12)16/h2-6H,1H3
InChIKeyLMOVJGUJCAQCFD-UHFFFAOYSA-N
XLogP1.94
TPSA63.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-(7-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile?
The IUPAC name of 2,5-difluoro-4-(7-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile (CID 12040807) is 2,5-difluoro-4-(7-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile.
What is the SMILES notation for 2,5-difluoro-4-(7-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile?
The canonical SMILES for 2,5-difluoro-4-(7-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile is Cc1ccn2c(=O)n(-c3cc(F)c(C#N)cc3F)nc2c1.
What is the InChIKey of 2,5-difluoro-4-(7-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile?
The InChIKey is LMOVJGUJCAQCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F2N4O/c1-8-2-3-19-13(4-8)18-20(14(19)21)12-6-10(15)9(7-17)5-11(12)16/h2-6H,1H3.
What are the key properties of 2,5-difluoro-4-(7-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile?
2,5-difluoro-4-(7-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile has a molecular weight of 286.24 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-(7-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzonitrile is sourced from PubChem (CID 12040807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).