4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-methoxybenzonitrile

C14H8ClFN4O2 — CID 12040795

IUPAC4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-methoxybenzonitrile
SMILESCOc1cc(-n2nc3ccc(Cl)cn3c2=O)c(F)cc1C#N
InChIInChI=1S/C14H8ClFN4O2/c1-22-12-5-11(10(16)4-8(12)6-17)20-14(21)19-7-9(15)2-3-13(19)18-20/h2-5,7H,1H3
InChIKeyIKSSSHGVLMFEHE-UHFFFAOYSA-N
MW318.70 g/mol
LogP2.16
Rot. Bonds2

About 4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-methoxybenzonitrile

4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-methoxybenzonitrile (PubChem CID 12040795) has the molecular formula C14H8ClFN4O2 and a molecular weight of 318.70 g/mol. Its IUPAC name is 4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-methoxybenzonitrile
PubChem CID12040795
Molecular FormulaC14H8ClFN4O2
Molecular Weight318.70 g/mol
Exact Mass318.03
IUPAC Name4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-methoxybenzonitrile
SMILESCOc1cc(-n2nc3ccc(Cl)cn3c2=O)c(F)cc1C#N
InChIInChI=1S/C14H8ClFN4O2/c1-22-12-5-11(10(16)4-8(12)6-17)20-14(21)19-7-9(15)2-3-13(19)18-20/h2-5,7H,1H3
InChIKeyIKSSSHGVLMFEHE-UHFFFAOYSA-N
XLogP2.16
TPSA72.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.70
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-methoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-methoxybenzonitrile?
The IUPAC name of 4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-methoxybenzonitrile (CID 12040795) is 4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-methoxybenzonitrile.
What is the SMILES notation for 4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-methoxybenzonitrile?
The canonical SMILES for 4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-methoxybenzonitrile is COc1cc(-n2nc3ccc(Cl)cn3c2=O)c(F)cc1C#N.
What is the InChIKey of 4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-methoxybenzonitrile?
The InChIKey is IKSSSHGVLMFEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClFN4O2/c1-22-12-5-11(10(16)4-8(12)6-17)20-14(21)19-7-9(15)2-3-13(19)18-20/h2-5,7H,1H3.
What are the key properties of 4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-methoxybenzonitrile?
4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-methoxybenzonitrile has a molecular weight of 318.70 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-methoxybenzonitrile is sourced from PubChem (CID 12040795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).