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

C9H9F4N3O2 — CID 81495383

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

3-(1,1,2,2-tetrafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (PubChem CID 81495383) has the molecular formula C9H9F4N3O2 and a molecular weight of 267.18 g/mol. Its IUPAC name is 3-(1,1,2,2-tetrafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-(1,1,2,2-tetrafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
• PubChem CID: 81495383
• Molecular Formula: C9H9F4N3O2
• Molecular Weight: 267.18 g/mol
• Exact Mass: 267.06
• IUPAC Name: 3-(1,1,2,2-tetrafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
• SMILES: O=C(O)C1CCc2nnc(C(F)(F)C(F)F)n2C1
• InChI: InChI=1S/C9H9F4N3O2/c10-7(11)9(12,13)8-15-14-5-2-1-4(6(17)18)3-16(5)8/h4,7H,1-3H2,(H,17,18)
• InChIKey: MOCSCMFWRQOMQB-UHFFFAOYSA-N
• XLogP: 1.28
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	267.18
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2-tetrafluoroethyl)-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-tetrafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (CID 81495383) is 3-(1,1,2,2-tetrafluoroethyl)-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-tetrafluoroethyl)-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-tetrafluoroethyl)-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)n2C1.

What is the InChIKey of 3-(1,1,2,2-tetrafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?

The InChIKey is MOCSCMFWRQOMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F4N3O2/c10-7(11)9(12,13)8-15-14-5-2-1-4(6(17)18)3-16(5)8/h4,7H,1-3H2,(H,17,18).

What are the key properties of 3-(1,1,2,2-tetrafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?

3-(1,1,2,2-tetrafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid has a molecular weight of 267.18 g/mol, XLogP of 1.28, 3 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-tetrafluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 81495383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).