2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]acetic acid

C9H5ClF3N3O2 — CID 55125983

IUPAC2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]acetic acid
SMILESO=C(O)Cc1nnc2c(Cl)cc(C(F)(F)F)cn12
InChIInChI=1S/C9H5ClF3N3O2/c10-5-1-4(9(11,12)13)3-16-6(2-7(17)18)14-15-8(5)16/h1,3H,2H2,(H,17,18)
InChIKeyPUKLZYWBLVEZFD-UHFFFAOYSA-N
MW279.61 g/mol
LogP2.03
Rot. Bonds2

About 2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]acetic acid

2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]acetic acid (PubChem CID 55125983) has the molecular formula C9H5ClF3N3O2 and a molecular weight of 279.61 g/mol. Its IUPAC name is 2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]acetic acid
PubChem CID55125983
Molecular FormulaC9H5ClF3N3O2
Molecular Weight279.61 g/mol
Exact Mass279.00
IUPAC Name2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]acetic acid
SMILESO=C(O)Cc1nnc2c(Cl)cc(C(F)(F)F)cn12
InChIInChI=1S/C9H5ClF3N3O2/c10-5-1-4(9(11,12)13)3-16-6(2-7(17)18)14-15-8(5)16/h1,3H,2H2,(H,17,18)
InChIKeyPUKLZYWBLVEZFD-UHFFFAOYSA-N
XLogP2.03
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.61
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]acetic acid (CID 55125983) is 2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]acetic acid is O=C(O)Cc1nnc2c(Cl)cc(C(F)(F)F)cn12.
What is the InChIKey of 2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]acetic acid?
The InChIKey is PUKLZYWBLVEZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3N3O2/c10-5-1-4(9(11,12)13)3-16-6(2-7(17)18)14-15-8(5)16/h1,3H,2H2,(H,17,18).
What are the key properties of 2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]acetic acid?
2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]acetic acid has a molecular weight of 279.61 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]acetic acid is sourced from PubChem (CID 55125983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).