2-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

C12H12F3N3O2 — CID 156756580

IUPAC2-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILESCc1c(CC(C)C(=O)O)ccn2c(C(F)(F)F)nnc12
InChIInChI=1S/C12H12F3N3O2/c1-6(10(19)20)5-8-3-4-18-9(7(8)2)16-17-11(18)12(13,14)15/h3-4,6H,5H2,1-2H3,(H,19,20)
InChIKeyNQMOJRDWEGCDCJ-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.32
Rot. Bonds3

About 2-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

2-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (PubChem CID 156756580) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is 2-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
PubChem CID156756580
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC Name2-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILESCc1c(CC(C)C(=O)O)ccn2c(C(F)(F)F)nnc12
InChIInChI=1S/C12H12F3N3O2/c1-6(10(19)20)5-8-3-4-18-9(7(8)2)16-17-11(18)12(13,14)15/h3-4,6H,5H2,1-2H3,(H,19,20)
InChIKeyNQMOJRDWEGCDCJ-UHFFFAOYSA-N
XLogP2.32
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The IUPAC name of 2-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (CID 156756580) is 2-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is Cc1c(CC(C)C(=O)O)ccn2c(C(F)(F)F)nnc12.
What is the InChIKey of 2-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The InChIKey is NQMOJRDWEGCDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2/c1-6(10(19)20)5-8-3-4-18-9(7(8)2)16-17-11(18)12(13,14)15/h3-4,6H,5H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
2-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid has a molecular weight of 287.24 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is sourced from PubChem (CID 156756580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).