2-(1-methylimidazol-2-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid

C11H8F3N3O2S — CID 79879962

IUPAC2-(1-methylimidazol-2-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCn1ccnc1Sc1nc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C11H8F3N3O2S/c1-17-5-4-15-10(17)20-8-6(9(18)19)2-3-7(16-8)11(12,13)14/h2-5H,1H3,(H,18,19)
InChIKeyALZVDFNGTBFERZ-UHFFFAOYSA-N
MW303.27 g/mol
LogP2.68
Rot. Bonds3

About 2-(1-methylimidazol-2-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid

2-(1-methylimidazol-2-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 79879962) has the molecular formula C11H8F3N3O2S and a molecular weight of 303.27 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID79879962
Molecular FormulaC11H8F3N3O2S
Molecular Weight303.27 g/mol
Exact Mass303.03
IUPAC Name2-(1-methylimidazol-2-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCn1ccnc1Sc1nc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C11H8F3N3O2S/c1-17-5-4-15-10(17)20-8-6(9(18)19)2-3-7(16-8)11(12,13)14/h2-5H,1H3,(H,18,19)
InChIKeyALZVDFNGTBFERZ-UHFFFAOYSA-N
XLogP2.68
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 79879962) is 2-(1-methylimidazol-2-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(1-methylimidazol-2-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid is Cn1ccnc1Sc1nc(C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-(1-methylimidazol-2-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is ALZVDFNGTBFERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2S/c1-17-5-4-15-10(17)20-8-6(9(18)19)2-3-7(16-8)11(12,13)14/h2-5H,1H3,(H,18,19).
What are the key properties of 2-(1-methylimidazol-2-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
2-(1-methylimidazol-2-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 303.27 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 79879962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).