3-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-4-fluorobenzoic acid

C13H7ClFN3O3 — CID 141051319

IUPAC3-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(-n2nc3ccc(Cl)cn3c2=O)c1
InChIInChI=1S/C13H7ClFN3O3/c14-8-2-4-11-16-18(13(21)17(11)6-8)10-5-7(12(19)20)1-3-9(10)15/h1-6H,(H,19,20)
InChIKeyBEDXYYHDERSNID-UHFFFAOYSA-N
MW307.67 g/mol
LogP1.98
Rot. Bonds2

About 3-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-4-fluorobenzoic acid

3-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-4-fluorobenzoic acid (PubChem CID 141051319) has the molecular formula C13H7ClFN3O3 and a molecular weight of 307.67 g/mol. Its IUPAC name is 3-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-4-fluorobenzoic acid
PubChem CID141051319
Molecular FormulaC13H7ClFN3O3
Molecular Weight307.67 g/mol
Exact Mass307.02
IUPAC Name3-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(-n2nc3ccc(Cl)cn3c2=O)c1
InChIInChI=1S/C13H7ClFN3O3/c14-8-2-4-11-16-18(13(21)17(11)6-8)10-5-7(12(19)20)1-3-9(10)15/h1-6H,(H,19,20)
InChIKeyBEDXYYHDERSNID-UHFFFAOYSA-N
XLogP1.98
TPSA76.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.67
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-4-fluorobenzoic acid?
The IUPAC name of 3-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-4-fluorobenzoic acid (CID 141051319) is 3-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-4-fluorobenzoic acid?
The canonical SMILES for 3-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(-n2nc3ccc(Cl)cn3c2=O)c1.
What is the InChIKey of 3-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-4-fluorobenzoic acid?
The InChIKey is BEDXYYHDERSNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFN3O3/c14-8-2-4-11-16-18(13(21)17(11)6-8)10-5-7(12(19)20)1-3-9(10)15/h1-6H,(H,19,20).
What are the key properties of 3-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-4-fluorobenzoic acid?
3-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-4-fluorobenzoic acid has a molecular weight of 307.67 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-4-fluorobenzoic acid is sourced from PubChem (CID 141051319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).