2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclohexane-1-carboxylic acid

C11H11F3N4O2S — CID 114352720

IUPAC2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1c1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C11H11F3N4O2S/c12-11(13,14)9-15-16-10-18(9)17-7(21-10)5-3-1-2-4-6(5)8(19)20/h5-6H,1-4H2,(H,19,20)
InChIKeyYLUMOTIZWYJEOI-UHFFFAOYSA-N
MW320.30 g/mol
LogP2.56
Rot. Bonds2

About 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclohexane-1-carboxylic acid

2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclohexane-1-carboxylic acid (PubChem CID 114352720) has the molecular formula C11H11F3N4O2S and a molecular weight of 320.30 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclohexane-1-carboxylic acid
PubChem CID114352720
Molecular FormulaC11H11F3N4O2S
Molecular Weight320.30 g/mol
Exact Mass320.06
IUPAC Name2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1c1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C11H11F3N4O2S/c12-11(13,14)9-15-16-10-18(9)17-7(21-10)5-3-1-2-4-6(5)8(19)20/h5-6H,1-4H2,(H,19,20)
InChIKeyYLUMOTIZWYJEOI-UHFFFAOYSA-N
XLogP2.56
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclohexane-1-carboxylic acid (CID 114352720) is 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1c1nn2c(C(F)(F)F)nnc2s1.
What is the InChIKey of 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclohexane-1-carboxylic acid?
The InChIKey is YLUMOTIZWYJEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O2S/c12-11(13,14)9-15-16-10-18(9)17-7(21-10)5-3-1-2-4-6(5)8(19)20/h5-6H,1-4H2,(H,19,20).
What are the key properties of 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclohexane-1-carboxylic acid?
2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclohexane-1-carboxylic acid has a molecular weight of 320.30 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114352720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).