8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid

C7H5F3N4O3 — CID 68523452

IUPAC8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid
SMILESO=C(O)N1CCn2c(nnc2C(F)(F)F)C1=O
InChIInChI=1S/C7H5F3N4O3/c8-7(9,10)5-12-11-3-4(15)14(6(16)17)2-1-13(3)5/h1-2H2,(H,16,17)
InChIKeyQJJPNQBGRBPBEF-UHFFFAOYSA-N
MW250.14 g/mol
LogP0.43
Rot. Bonds

About 8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid

8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid (PubChem CID 68523452) has the molecular formula C7H5F3N4O3 and a molecular weight of 250.14 g/mol. Its IUPAC name is 8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid
PubChem CID68523452
Molecular FormulaC7H5F3N4O3
Molecular Weight250.14 g/mol
Exact Mass250.03
IUPAC Name8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid
SMILESO=C(O)N1CCn2c(nnc2C(F)(F)F)C1=O
InChIInChI=1S/C7H5F3N4O3/c8-7(9,10)5-12-11-3-4(15)14(6(16)17)2-1-13(3)5/h1-2H2,(H,16,17)
InChIKeyQJJPNQBGRBPBEF-UHFFFAOYSA-N
XLogP0.43
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid?
The IUPAC name of 8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid (CID 68523452) is 8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid.
What is the SMILES notation for 8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid?
The canonical SMILES for 8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid is O=C(O)N1CCn2c(nnc2C(F)(F)F)C1=O.
What is the InChIKey of 8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid?
The InChIKey is QJJPNQBGRBPBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N4O3/c8-7(9,10)5-12-11-3-4(15)14(6(16)17)2-1-13(3)5/h1-2H2,(H,16,17).
What are the key properties of 8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid?
8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid has a molecular weight of 250.14 g/mol, XLogP of 0.43, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid is sourced from PubChem (CID 68523452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).