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

C8H9F2N3O2 — CID 71756335

IUPAC3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESO=C(O)C1CCc2nnc(C(F)F)n2C1
InChIInChI=1S/C8H9F2N3O2/c9-6(10)7-12-11-5-2-1-4(8(14)15)3-13(5)7/h4,6H,1-3H2,(H,14,15)
InChIKeyNKZZIJAHOJMTFA-UHFFFAOYSA-N
MW217.17 g/mol
LogP0.86
Rot. Bonds2

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

3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (PubChem CID 71756335) has the molecular formula C8H9F2N3O2 and a molecular weight of 217.17 g/mol. Its IUPAC name is 3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
PubChem CID71756335
Molecular FormulaC8H9F2N3O2
Molecular Weight217.17 g/mol
Exact Mass217.07
IUPAC Name3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESO=C(O)C1CCc2nnc(C(F)F)n2C1
InChIInChI=1S/C8H9F2N3O2/c9-6(10)7-12-11-5-2-1-4(8(14)15)3-13(5)7/h4,6H,1-3H2,(H,14,15)
InChIKeyNKZZIJAHOJMTFA-UHFFFAOYSA-N
XLogP0.86
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.17
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The IUPAC name of 3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (CID 71756335) is 3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The canonical SMILES for 3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is O=C(O)C1CCc2nnc(C(F)F)n2C1.
What is the InChIKey of 3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The InChIKey is NKZZIJAHOJMTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N3O2/c9-6(10)7-12-11-5-2-1-4(8(14)15)3-13(5)7/h4,6H,1-3H2,(H,14,15).
What are the key properties of 3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid has a molecular weight of 217.17 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 71756335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).