5-ethyl-1-[4-(trifluoromethyl)phenyl]triazole-4-carboxylic acid

C12H10F3N3O2 — CID 43153958

IUPAC5-ethyl-1-[4-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H10F3N3O2/c1-2-9-10(11(19)20)16-17-18(9)8-5-3-7(4-6-8)12(13,14)15/h3-6H,2H2,1H3,(H,19,20)
InChIKeyGUYSLRHUZGXUGY-UHFFFAOYSA-N
MW285.23 g/mol
LogP2.55
Rot. Bonds3

About 5-ethyl-1-[4-(trifluoromethyl)phenyl]triazole-4-carboxylic acid

5-ethyl-1-[4-(trifluoromethyl)phenyl]triazole-4-carboxylic acid (PubChem CID 43153958) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.23 g/mol. Its IUPAC name is 5-ethyl-1-[4-(trifluoromethyl)phenyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-[4-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
PubChem CID43153958
Molecular FormulaC12H10F3N3O2
Molecular Weight285.23 g/mol
Exact Mass285.07
IUPAC Name5-ethyl-1-[4-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H10F3N3O2/c1-2-9-10(11(19)20)16-17-18(9)8-5-3-7(4-6-8)12(13,14)15/h3-6H,2H2,1H3,(H,19,20)
InChIKeyGUYSLRHUZGXUGY-UHFFFAOYSA-N
XLogP2.55
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-ethyl-1-[4-(trifluoromethyl)phenyl]triazole-4-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-ethyl-1-[4-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-1-[4-(trifluoromethyl)phenyl]triazole-4-carboxylic acid (CID 43153958) is 5-ethyl-1-[4-(trifluoromethyl)phenyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-[4-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-1-[4-(trifluoromethyl)phenyl]triazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-ethyl-1-[4-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
The InChIKey is GUYSLRHUZGXUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c1-2-9-10(11(19)20)16-17-18(9)8-5-3-7(4-6-8)12(13,14)15/h3-6H,2H2,1H3,(H,19,20).
What are the key properties of 5-ethyl-1-[4-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
5-ethyl-1-[4-(trifluoromethyl)phenyl]triazole-4-carboxylic acid has a molecular weight of 285.23 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-[4-(trifluoromethyl)phenyl]triazole-4-carboxylic acid is sourced from PubChem (CID 43153958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).