3-phenyl-5-(trifluoromethyl)triazole-4-carboxylic acid

C10H6F3N3O2 — CID 174629458

IUPAC3-phenyl-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1c(C(F)(F)F)nnn1-c1ccccc1
InChIInChI=1S/C10H6F3N3O2/c11-10(12,13)8-7(9(17)18)16(15-14-8)6-4-2-1-3-5-6/h1-5H,(H,17,18)
InChIKeySAKXUPWARODJNR-UHFFFAOYSA-N
MW257.17 g/mol
LogP1.98
Rot. Bonds2

About 3-phenyl-5-(trifluoromethyl)triazole-4-carboxylic acid

3-phenyl-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 174629458) has the molecular formula C10H6F3N3O2 and a molecular weight of 257.17 g/mol. Its IUPAC name is 3-phenyl-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name3-phenyl-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID174629458
Molecular FormulaC10H6F3N3O2
Molecular Weight257.17 g/mol
Exact Mass257.04
IUPAC Name3-phenyl-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1c(C(F)(F)F)nnn1-c1ccccc1
InChIInChI=1S/C10H6F3N3O2/c11-10(12,13)8-7(9(17)18)16(15-14-8)6-4-2-1-3-5-6/h1-5H,(H,17,18)
InChIKeySAKXUPWARODJNR-UHFFFAOYSA-N
XLogP1.98
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-phenyl-5-(trifluoromethyl)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 3-phenyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 3-phenyl-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 174629458) is 3-phenyl-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 3-phenyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 3-phenyl-5-(trifluoromethyl)triazole-4-carboxylic acid is O=C(O)c1c(C(F)(F)F)nnn1-c1ccccc1.
What is the InChIKey of 3-phenyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is SAKXUPWARODJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3O2/c11-10(12,13)8-7(9(17)18)16(15-14-8)6-4-2-1-3-5-6/h1-5H,(H,17,18).
What are the key properties of 3-phenyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
3-phenyl-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 257.17 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 174629458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).