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

C10H9F3N4O2S — CID 16793130

IUPAC2-[5,7-dimethyl-2-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid
SMILESCc1nc2nc(SC(F)(F)F)nn2c(C)c1CC(=O)O
InChIInChI=1S/C10H9F3N4O2S/c1-4-6(3-7(18)19)5(2)17-8(14-4)15-9(16-17)20-10(11,12)13/h3H2,1-2H3,(H,18,19)
InChIKeyMUQQZHCBIKLVKX-UHFFFAOYSA-N
MW306.27 g/mol
LogP1.98
Rot. Bonds3

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

2-[5,7-dimethyl-2-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid (PubChem CID 16793130) has the molecular formula C10H9F3N4O2S and a molecular weight of 306.27 g/mol. Its IUPAC name is 2-[5,7-dimethyl-2-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[5,7-dimethyl-2-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid
PubChem CID16793130
Molecular FormulaC10H9F3N4O2S
Molecular Weight306.27 g/mol
Exact Mass306.04
IUPAC Name2-[5,7-dimethyl-2-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid
SMILESCc1nc2nc(SC(F)(F)F)nn2c(C)c1CC(=O)O
InChIInChI=1S/C10H9F3N4O2S/c1-4-6(3-7(18)19)5(2)17-8(14-4)15-9(16-17)20-10(11,12)13/h3H2,1-2H3,(H,18,19)
InChIKeyMUQQZHCBIKLVKX-UHFFFAOYSA-N
XLogP1.98
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5,7-dimethyl-2-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic 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-[5,7-dimethyl-2-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid?
The IUPAC name of 2-[5,7-dimethyl-2-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid (CID 16793130) is 2-[5,7-dimethyl-2-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid.
What is the SMILES notation for 2-[5,7-dimethyl-2-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid?
The canonical SMILES for 2-[5,7-dimethyl-2-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid is Cc1nc2nc(SC(F)(F)F)nn2c(C)c1CC(=O)O.
What is the InChIKey of 2-[5,7-dimethyl-2-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid?
The InChIKey is MUQQZHCBIKLVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O2S/c1-4-6(3-7(18)19)5(2)17-8(14-4)15-9(16-17)20-10(11,12)13/h3H2,1-2H3,(H,18,19).
What are the key properties of 2-[5,7-dimethyl-2-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid?
2-[5,7-dimethyl-2-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid has a molecular weight of 306.27 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,7-dimethyl-2-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid is sourced from PubChem (CID 16793130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).