2,5-difluoro-4-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]benzonitrile

C14H5F5N4O — CID 12040803

IUPAC2,5-difluoro-4-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]benzonitrile
SMILESN#Cc1cc(F)c(-n2nc3ccc(C(F)(F)F)cn3c2=O)cc1F
InChIInChI=1S/C14H5F5N4O/c15-9-4-11(10(16)3-7(9)5-20)23-13(24)22-6-8(14(17,18)19)1-2-12(22)21-23/h1-4,6H
InChIKeyMQBSNXRQTBJBDW-UHFFFAOYSA-N
MW340.21 g/mol
LogP2.65
Rot. Bonds1

About 2,5-difluoro-4-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]benzonitrile

2,5-difluoro-4-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]benzonitrile (PubChem CID 12040803) has the molecular formula C14H5F5N4O and a molecular weight of 340.21 g/mol. Its IUPAC name is 2,5-difluoro-4-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name2,5-difluoro-4-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]benzonitrile
PubChem CID12040803
Molecular FormulaC14H5F5N4O
Molecular Weight340.21 g/mol
Exact Mass340.04
IUPAC Name2,5-difluoro-4-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]benzonitrile
SMILESN#Cc1cc(F)c(-n2nc3ccc(C(F)(F)F)cn3c2=O)cc1F
InChIInChI=1S/C14H5F5N4O/c15-9-4-11(10(16)3-7(9)5-20)23-13(24)22-6-8(14(17,18)19)1-2-12(22)21-23/h1-4,6H
InChIKeyMQBSNXRQTBJBDW-UHFFFAOYSA-N
XLogP2.65
TPSA63.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 52.65
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-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]benzonitrile?
The IUPAC name of 2,5-difluoro-4-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]benzonitrile (CID 12040803) is 2,5-difluoro-4-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]benzonitrile.
What is the SMILES notation for 2,5-difluoro-4-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]benzonitrile?
The canonical SMILES for 2,5-difluoro-4-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]benzonitrile is N#Cc1cc(F)c(-n2nc3ccc(C(F)(F)F)cn3c2=O)cc1F.
What is the InChIKey of 2,5-difluoro-4-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]benzonitrile?
The InChIKey is MQBSNXRQTBJBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5F5N4O/c15-9-4-11(10(16)3-7(9)5-20)23-13(24)22-6-8(14(17,18)19)1-2-12(22)21-23/h1-4,6H.
What are the key properties of 2,5-difluoro-4-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]benzonitrile?
2,5-difluoro-4-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]benzonitrile has a molecular weight of 340.21 g/mol, XLogP of 2.65, 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-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 12040803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).