3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinoline-6-carboxylic acid

C12H6F3N3O2 — CID 21498239

IUPAC3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinoline-6-carboxylic acid
SMILESO=C(O)c1cn2c(C(F)(F)F)nnc2c2ccccc12
InChIInChI=1S/C12H6F3N3O2/c13-12(14,15)11-17-16-9-7-4-2-1-3-6(7)8(10(19)20)5-18(9)11/h1-5H,(H,19,20)
InChIKeyGAOVMMQOFKCUKB-UHFFFAOYSA-N
MW281.19 g/mol
LogP2.60
Rot. Bonds1

About 3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinoline-6-carboxylic acid

3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinoline-6-carboxylic acid (PubChem CID 21498239) has the molecular formula C12H6F3N3O2 and a molecular weight of 281.19 g/mol. Its IUPAC name is 3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinoline-6-carboxylic acid
PubChem CID21498239
Molecular FormulaC12H6F3N3O2
Molecular Weight281.19 g/mol
Exact Mass281.04
IUPAC Name3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinoline-6-carboxylic acid
SMILESO=C(O)c1cn2c(C(F)(F)F)nnc2c2ccccc12
InChIInChI=1S/C12H6F3N3O2/c13-12(14,15)11-17-16-9-7-4-2-1-3-6(7)8(10(19)20)5-18(9)11/h1-5H,(H,19,20)
InChIKeyGAOVMMQOFKCUKB-UHFFFAOYSA-N
XLogP2.60
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinoline-6-carboxylic acid?
The IUPAC name of 3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinoline-6-carboxylic acid (CID 21498239) is 3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinoline-6-carboxylic acid.
What is the SMILES notation for 3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinoline-6-carboxylic acid?
The canonical SMILES for 3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinoline-6-carboxylic acid is O=C(O)c1cn2c(C(F)(F)F)nnc2c2ccccc12.
What is the InChIKey of 3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinoline-6-carboxylic acid?
The InChIKey is GAOVMMQOFKCUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3N3O2/c13-12(14,15)11-17-16-9-7-4-2-1-3-6(7)8(10(19)20)5-18(9)11/h1-5H,(H,19,20).
What are the key properties of 3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinoline-6-carboxylic acid?
3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinoline-6-carboxylic acid has a molecular weight of 281.19 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinoline-6-carboxylic acid is sourced from PubChem (CID 21498239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).