3-[5,7-dimethyl-2-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid

C11H11F3N4O2S — CID 16788341

IUPAC3-[5,7-dimethyl-2-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
SMILESCc1nc2nc(SC(F)(F)F)nn2c(C)c1CCC(=O)O
InChIInChI=1S/C11H11F3N4O2S/c1-5-7(3-4-8(19)20)6(2)18-9(15-5)16-10(17-18)21-11(12,13)14/h3-4H2,1-2H3,(H,19,20)
InChIKeyVBRDRYHHXBUOFX-UHFFFAOYSA-N
MW320.30 g/mol
LogP2.37
Rot. Bonds4

About 3-[5,7-dimethyl-2-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid

3-[5,7-dimethyl-2-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid (PubChem CID 16788341) has the molecular formula C11H11F3N4O2S and a molecular weight of 320.30 g/mol. Its IUPAC name is 3-[5,7-dimethyl-2-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[5,7-dimethyl-2-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
PubChem CID16788341
Molecular FormulaC11H11F3N4O2S
Molecular Weight320.30 g/mol
Exact Mass320.06
IUPAC Name3-[5,7-dimethyl-2-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
SMILESCc1nc2nc(SC(F)(F)F)nn2c(C)c1CCC(=O)O
InChIInChI=1S/C11H11F3N4O2S/c1-5-7(3-4-8(19)20)6(2)18-9(15-5)16-10(17-18)21-11(12,13)14/h3-4H2,1-2H3,(H,19,20)
InChIKeyVBRDRYHHXBUOFX-UHFFFAOYSA-N
XLogP2.37
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[5,7-dimethyl-2-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid
CID 1092114
2,5,7-Trimethyl[1,2,4]triazolo[1,5-a]pyrimidine-6-propanoic acid
CID 6485514
3-{2,5,7-Trimethylpyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid
CID 4962359
3-(2-Amino-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid
CID 4962635
3-[5,7-Dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
CID 7131366
Methyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8741411
3-{2-[(Difluoromethyl)sulfanyl]-4,6-dimethylpyrimidin-5-yl}propanoic acid
CID 4962890
3-[5,7-dimethyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl]propanoic acid
CID 8829769
3-[2-(Aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid;hydrochloride
CID 126459972
3-[2-(Difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
CID 7129642
3-[5,7-Dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 7131365
3-[5,7-dimethyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl]propanoate
CID 8829768

Frequently Asked Questions

What is the IUPAC name of 3-[5,7-dimethyl-2-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
The IUPAC name of 3-[5,7-dimethyl-2-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid (CID 16788341) is 3-[5,7-dimethyl-2-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid.
What is the SMILES notation for 3-[5,7-dimethyl-2-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
The canonical SMILES for 3-[5,7-dimethyl-2-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid is Cc1nc2nc(SC(F)(F)F)nn2c(C)c1CCC(=O)O.
What is the InChIKey of 3-[5,7-dimethyl-2-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
The InChIKey is VBRDRYHHXBUOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O2S/c1-5-7(3-4-8(19)20)6(2)18-9(15-5)16-10(17-18)21-11(12,13)14/h3-4H2,1-2H3,(H,19,20).
What are the key properties of 3-[5,7-dimethyl-2-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
3-[5,7-dimethyl-2-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid has a molecular weight of 320.30 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,7-dimethyl-2-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid is sourced from PubChem (CID 16788341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).