2-(1H-1,2,4-triazol-5-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

C9H5F3N4O2S — CID 79880172

IUPAC2-(1H-1,2,4-triazol-5-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(C(F)(F)F)nc1Sc1ncn[nH]1
InChIInChI=1S/C9H5F3N4O2S/c10-9(11,12)5-2-1-4(7(17)18)6(15-5)19-8-13-3-14-16-8/h1-3H,(H,17,18)(H,13,14,16)
InChIKeyKIFRVGPOQYMGPE-UHFFFAOYSA-N
MW290.23 g/mol
LogP2.07
Rot. Bonds3

About 2-(1H-1,2,4-triazol-5-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

2-(1H-1,2,4-triazol-5-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 79880172) has the molecular formula C9H5F3N4O2S and a molecular weight of 290.23 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID79880172
Molecular FormulaC9H5F3N4O2S
Molecular Weight290.23 g/mol
Exact Mass290.01
IUPAC Name2-(1H-1,2,4-triazol-5-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(C(F)(F)F)nc1Sc1ncn[nH]1
InChIInChI=1S/C9H5F3N4O2S/c10-9(11,12)5-2-1-4(7(17)18)6(15-5)19-8-13-3-14-16-8/h1-3H,(H,17,18)(H,13,14,16)
InChIKeyKIFRVGPOQYMGPE-UHFFFAOYSA-N
XLogP2.07
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(1H-1,2,4-triazol-5-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 79880172) is 2-(1H-1,2,4-triazol-5-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is O=C(O)c1ccc(C(F)(F)F)nc1Sc1ncn[nH]1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is KIFRVGPOQYMGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N4O2S/c10-9(11,12)5-2-1-4(7(17)18)6(15-5)19-8-13-3-14-16-8/h1-3H,(H,17,18)(H,13,14,16).
What are the key properties of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
2-(1H-1,2,4-triazol-5-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 290.23 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 79880172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).