1-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]triazole-4-carboxylic acid

C10H6F4N4O3 — CID 162444845

IUPAC1-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2cnc(OCC(F)(F)F)c(F)c2)nn1
InChIInChI=1S/C10H6F4N4O3/c11-6-1-5(18-3-7(9(19)20)16-17-18)2-15-8(6)21-4-10(12,13)14/h1-3H,4H2,(H,19,20)
InChIKeyRADREPNKPHPRHB-UHFFFAOYSA-N
MW306.18 g/mol
LogP1.44
Rot. Bonds4

About 1-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]triazole-4-carboxylic acid

1-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]triazole-4-carboxylic acid (PubChem CID 162444845) has the molecular formula C10H6F4N4O3 and a molecular weight of 306.18 g/mol. Its IUPAC name is 1-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]triazole-4-carboxylic acid
PubChem CID162444845
Molecular FormulaC10H6F4N4O3
Molecular Weight306.18 g/mol
Exact Mass306.04
IUPAC Name1-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2cnc(OCC(F)(F)F)c(F)c2)nn1
InChIInChI=1S/C10H6F4N4O3/c11-6-1-5(18-3-7(9(19)20)16-17-18)2-15-8(6)21-4-10(12,13)14/h1-3H,4H2,(H,19,20)
InChIKeyRADREPNKPHPRHB-UHFFFAOYSA-N
XLogP1.44
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]triazole-4-carboxylic acid (CID 162444845) is 1-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]triazole-4-carboxylic acid is O=C(O)c1cn(-c2cnc(OCC(F)(F)F)c(F)c2)nn1.
What is the InChIKey of 1-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]triazole-4-carboxylic acid?
The InChIKey is RADREPNKPHPRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F4N4O3/c11-6-1-5(18-3-7(9(19)20)16-17-18)2-15-8(6)21-4-10(12,13)14/h1-3H,4H2,(H,19,20).
What are the key properties of 1-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]triazole-4-carboxylic acid?
1-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]triazole-4-carboxylic acid has a molecular weight of 306.18 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]triazole-4-carboxylic acid is sourced from PubChem (CID 162444845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).