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

C9H8F5N3O2 — CID 81496731

IUPAC3-(1,1,2,2,2-pentafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESO=C(O)C1CCc2nnc(C(F)(F)C(F)(F)F)n2C1
InChIInChI=1S/C9H8F5N3O2/c10-8(11,9(12,13)14)7-16-15-5-2-1-4(6(18)19)3-17(5)7/h4H,1-3H2,(H,18,19)
InChIKeyZZJIIJPUUDMPEQ-UHFFFAOYSA-N
MW285.17 g/mol
LogP1.58
Rot. Bonds2

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

3-(1,1,2,2,2-pentafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (PubChem CID 81496731) has the molecular formula C9H8F5N3O2 and a molecular weight of 285.17 g/mol. Its IUPAC name is 3-(1,1,2,2,2-pentafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-(1,1,2,2,2-pentafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
PubChem CID81496731
Molecular FormulaC9H8F5N3O2
Molecular Weight285.17 g/mol
Exact Mass285.05
IUPAC Name3-(1,1,2,2,2-pentafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESO=C(O)C1CCc2nnc(C(F)(F)C(F)(F)F)n2C1
InChIInChI=1S/C9H8F5N3O2/c10-8(11,9(12,13)14)7-16-15-5-2-1-4(6(18)19)3-17(5)7/h4H,1-3H2,(H,18,19)
InChIKeyZZJIIJPUUDMPEQ-UHFFFAOYSA-N
XLogP1.58
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3-(1,1,2,2,2-pentafluoroethyl)-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-(difluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
CID 71756566
5H,6H,7H,8H-(1,2,4)triazolo(4,3-a)pyridine-6-carboxylic acid
CID 25219067
3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
CID 83866407
3-methyl-5H,6H,7H,8H-(1,2,4)triazolo(4,3-a)pyridine-6-carboxylic acid
CID 47002137
3-tert-butyl-5H,6H,7H,8H-(1,2,4)triazolo(4,3-a)pyridine-6-carboxylic acid
CID 81495376
3-bromo-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 83867914
3-(difluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid hydrochloride
CID 132371544
5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid hydrochloride
CID 132372886
CID 177800152
CID 177800152
[(6S)-3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
CID 96541376
3-(difluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 71756335
5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanoic acid
CID 64577242

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,2-pentafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The IUPAC name of 3-(1,1,2,2,2-pentafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (CID 81496731) is 3-(1,1,2,2,2-pentafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-(1,1,2,2,2-pentafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The canonical SMILES for 3-(1,1,2,2,2-pentafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is O=C(O)C1CCc2nnc(C(F)(F)C(F)(F)F)n2C1.
What is the InChIKey of 3-(1,1,2,2,2-pentafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The InChIKey is ZZJIIJPUUDMPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F5N3O2/c10-8(11,9(12,13)14)7-16-15-5-2-1-4(6(18)19)3-17(5)7/h4H,1-3H2,(H,18,19).
What are the key properties of 3-(1,1,2,2,2-pentafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
3-(1,1,2,2,2-pentafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid has a molecular weight of 285.17 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,2-pentafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 81496731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).