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

C10H12F3N3O3 — CID 103213625

IUPAC3-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESO=C(O)C1CCc2nnc(COCC(F)(F)F)n2C1
InChIInChI=1S/C10H12F3N3O3/c11-10(12,13)5-19-4-8-15-14-7-2-1-6(9(17)18)3-16(7)8/h6H,1-5H2,(H,17,18)
InChIKeySEINEBANDXBJGW-UHFFFAOYSA-N
MW279.22 g/mol
LogP1.00
Rot. Bonds4

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

3-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (PubChem CID 103213625) has the molecular formula C10H12F3N3O3 and a molecular weight of 279.22 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
PubChem CID103213625
Molecular FormulaC10H12F3N3O3
Molecular Weight279.22 g/mol
Exact Mass279.08
IUPAC Name3-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESO=C(O)C1CCc2nnc(COCC(F)(F)F)n2C1
InChIInChI=1S/C10H12F3N3O3/c11-10(12,13)5-19-4-8-15-14-7-2-1-6(9(17)18)3-16(7)8/h6H,1-5H2,(H,17,18)
InChIKeySEINEBANDXBJGW-UHFFFAOYSA-N
XLogP1.00
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The IUPAC name of 3-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (CID 103213625) is 3-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The canonical SMILES for 3-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is O=C(O)C1CCc2nnc(COCC(F)(F)F)n2C1.
What is the InChIKey of 3-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The InChIKey is SEINEBANDXBJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3/c11-10(12,13)5-19-4-8-15-14-7-2-1-6(9(17)18)3-16(7)8/h6H,1-5H2,(H,17,18).
What are the key properties of 3-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
3-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid has a molecular weight of 279.22 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 103213625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).