3-(3,4-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

C13H11F2N3O2 — CID 81495630

IUPAC3-(3,4-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESO=C(O)C1CCc2nnc(-c3ccc(F)c(F)c3)n2C1
InChIInChI=1S/C13H11F2N3O2/c14-9-3-1-7(5-10(9)15)12-17-16-11-4-2-8(13(19)20)6-18(11)12/h1,3,5,8H,2,4,6H2,(H,19,20)
InChIKeyJLTKPUBFUUEAAH-UHFFFAOYSA-N
MW279.25 g/mol
LogP1.87
Rot. Bonds2

About 3-(3,4-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

3-(3,4-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (PubChem CID 81495630) has the molecular formula C13H11F2N3O2 and a molecular weight of 279.25 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
PubChem CID81495630
Molecular FormulaC13H11F2N3O2
Molecular Weight279.25 g/mol
Exact Mass279.08
IUPAC Name3-(3,4-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESO=C(O)C1CCc2nnc(-c3ccc(F)c(F)c3)n2C1
InChIInChI=1S/C13H11F2N3O2/c14-9-3-1-7(5-10(9)15)12-17-16-11-4-2-8(13(19)20)6-18(11)12/h1,3,5,8H,2,4,6H2,(H,19,20)
InChIKeyJLTKPUBFUUEAAH-UHFFFAOYSA-N
XLogP1.87
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3,4-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid with MolForge

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Related Compounds

3-(4-fluoro-2-hydroxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 136790088
3-(2,4-dihydroxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 136904347
3-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 81495387
3-(1H-pyrazol-5-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 81496502
3-(5-chlorothiophen-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 117147932
3-(2,5-dimethylpyrazol-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 81497114
4-(6-fluoro-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzoic acid
CID 83964917
3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 81496498
2-(3,4-dimethylphenyl)-3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6-carboxylic acid
CID 83966438
3-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylic acid
CID 83658407
3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 81494564
3-(4-hydroxyphenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,6-dicarboxylic acid
CID 137005477

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The IUPAC name of 3-(3,4-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (CID 81495630) is 3-(3,4-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-(3,4-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The canonical SMILES for 3-(3,4-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is O=C(O)C1CCc2nnc(-c3ccc(F)c(F)c3)n2C1.
What is the InChIKey of 3-(3,4-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The InChIKey is JLTKPUBFUUEAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O2/c14-9-3-1-7(5-10(9)15)12-17-16-11-4-2-8(13(19)20)6-18(11)12/h1,3,5,8H,2,4,6H2,(H,19,20).
What are the key properties of 3-(3,4-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
3-(3,4-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid has a molecular weight of 279.25 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 81495630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).