7-oxo-4-prop-2-enyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid

C10H7F3N4O3 — CID 127262565

IUPAC7-oxo-4-prop-2-enyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESC=CCn1cc(C(=O)O)c(=O)n2nc(C(F)(F)F)nc12
InChIInChI=1S/C10H7F3N4O3/c1-2-3-16-4-5(7(19)20)6(18)17-9(16)14-8(15-17)10(11,12)13/h2,4H,1,3H2,(H,19,20)
InChIKeyUTOPATNFRGVNOK-UHFFFAOYSA-N
MW288.19 g/mol
LogP0.79
Rot. Bonds3

About 7-oxo-4-prop-2-enyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid

7-oxo-4-prop-2-enyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 127262565) has the molecular formula C10H7F3N4O3 and a molecular weight of 288.19 g/mol. Its IUPAC name is 7-oxo-4-prop-2-enyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name7-oxo-4-prop-2-enyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID127262565
Molecular FormulaC10H7F3N4O3
Molecular Weight288.19 g/mol
Exact Mass288.05
IUPAC Name7-oxo-4-prop-2-enyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESC=CCn1cc(C(=O)O)c(=O)n2nc(C(F)(F)F)nc12
InChIInChI=1S/C10H7F3N4O3/c1-2-3-16-4-5(7(19)20)6(18)17-9(16)14-8(15-17)10(11,12)13/h2,4H,1,3H2,(H,19,20)
InChIKeyUTOPATNFRGVNOK-UHFFFAOYSA-N
XLogP0.79
TPSA89.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-oxo-4-prop-2-enyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 7-oxo-4-prop-2-enyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 127262565) is 7-oxo-4-prop-2-enyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 7-oxo-4-prop-2-enyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 7-oxo-4-prop-2-enyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid is C=CCn1cc(C(=O)O)c(=O)n2nc(C(F)(F)F)nc12.
What is the InChIKey of 7-oxo-4-prop-2-enyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is UTOPATNFRGVNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N4O3/c1-2-3-16-4-5(7(19)20)6(18)17-9(16)14-8(15-17)10(11,12)13/h2,4H,1,3H2,(H,19,20).
What are the key properties of 7-oxo-4-prop-2-enyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid?
7-oxo-4-prop-2-enyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 288.19 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-4-prop-2-enyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 127262565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).