5-(4-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid

C14H9F3N4O3 — CID 667388

IUPAC5-(4-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)O)nc3n2)cc1
InChIInChI=1S/C14H9F3N4O3/c1-24-8-4-2-7(3-5-8)9-6-10(14(15,16)17)21-13(18-9)19-11(20-21)12(22)23/h2-6H,1H3,(H,22,23)
InChIKeyDVSYKPQCIYNPSG-UHFFFAOYSA-N
MW338.25 g/mol
LogP2.52
Rot. Bonds3

About 5-(4-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid

5-(4-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 667388) has the molecular formula C14H9F3N4O3 and a molecular weight of 338.25 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID667388
Molecular FormulaC14H9F3N4O3
Molecular Weight338.25 g/mol
Exact Mass338.06
IUPAC Name5-(4-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)O)nc3n2)cc1
InChIInChI=1S/C14H9F3N4O3/c1-24-8-4-2-7(3-5-8)9-6-10(14(15,16)17)21-13(18-9)19-11(20-21)12(22)23/h2-6H,1H3,(H,22,23)
InChIKeyDVSYKPQCIYNPSG-UHFFFAOYSA-N
XLogP2.52
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(4-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 5-(4-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 667388) is 5-(4-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-(4-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 5-(4-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)O)nc3n2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is DVSYKPQCIYNPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O3/c1-24-8-4-2-7(3-5-8)9-6-10(14(15,16)17)21-13(18-9)19-11(20-21)12(22)23/h2-6H,1H3,(H,22,23).
What are the key properties of 5-(4-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
5-(4-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 338.25 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 667388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).