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

C8H8F3N3O3 — CID 138629674

IUPAC3-oxo-6-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid
SMILESO=C(O)C1C(C(F)(F)F)CCc2n[nH]c(=O)n21
InChIInChI=1S/C8H8F3N3O3/c9-8(10,11)3-1-2-4-12-13-7(17)14(4)5(3)6(15)16/h3,5H,1-2H2,(H,13,17)(H,15,16)
InChIKeyMJSQMAGHONGKMG-UHFFFAOYSA-N
MW251.16 g/mol
LogP0.32
Rot. Bonds1

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

3-oxo-6-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid (PubChem CID 138629674) has the molecular formula C8H8F3N3O3 and a molecular weight of 251.16 g/mol. Its IUPAC name is 3-oxo-6-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-oxo-6-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid
PubChem CID138629674
Molecular FormulaC8H8F3N3O3
Molecular Weight251.16 g/mol
Exact Mass251.05
IUPAC Name3-oxo-6-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid
SMILESO=C(O)C1C(C(F)(F)F)CCc2n[nH]c(=O)n21
InChIInChI=1S/C8H8F3N3O3/c9-8(10,11)3-1-2-4-12-13-7(17)14(4)5(3)6(15)16/h3,5H,1-2H2,(H,13,17)(H,15,16)
InChIKeyMJSQMAGHONGKMG-UHFFFAOYSA-N
XLogP0.32
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl (5S)-3-oxo-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazole-5-carboxylate
CID 124603306
(5S)-5-(6-methylpyrazin-2-yl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one
CID 175958533
5-(3-chloro-5-fluoro-4-methylphenyl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one
CID 170345708
5-(3-methoxyoxiran-2-yl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-3-one
CID 163778896
6-phenyl-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 12764925
(2S,3R)-1-(4-cyanothiophene-2-carbonyl)-3-(trifluoromethyl)piperidine-2-carboxylic acid
CID 166313170
7-(3,4-dihydro-1H-isochromene-6-carbonyl)-3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
CID 146136015
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 9346722
(2S,3R)-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 54594755
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid
CID 62882110
(5R)-5-phenyl-2,5,6,8-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-one
CID 170345812
1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]piperidine-4-carboxylic acid
CID 133054089

Frequently Asked Questions

What is the IUPAC name of 3-oxo-6-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid?
The IUPAC name of 3-oxo-6-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid (CID 138629674) is 3-oxo-6-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-oxo-6-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid?
The canonical SMILES for 3-oxo-6-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid is O=C(O)C1C(C(F)(F)F)CCc2n[nH]c(=O)n21.
What is the InChIKey of 3-oxo-6-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid?
The InChIKey is MJSQMAGHONGKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O3/c9-8(10,11)3-1-2-4-12-13-7(17)14(4)5(3)6(15)16/h3,5H,1-2H2,(H,13,17)(H,15,16).
What are the key properties of 3-oxo-6-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid?
3-oxo-6-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid has a molecular weight of 251.16 g/mol, XLogP of 0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-6-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid is sourced from PubChem (CID 138629674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).