5-phenyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid

C16H10F3N3O2 — CID 2804076

IUPAC5-phenyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2cccc(C(F)(F)F)c2)c1-c1ccccc1
InChIInChI=1S/C16H10F3N3O2/c17-16(18,19)11-7-4-8-12(9-11)22-14(10-5-2-1-3-6-10)13(15(23)24)20-21-22/h1-9H,(H,23,24)
InChIKeyHWYGQIJCKVFIJU-UHFFFAOYSA-N
MW333.27 g/mol
LogP3.65
Rot. Bonds3

About 5-phenyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid

5-phenyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid (PubChem CID 2804076) has the molecular formula C16H10F3N3O2 and a molecular weight of 333.27 g/mol. Its IUPAC name is 5-phenyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-phenyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
PubChem CID2804076
Molecular FormulaC16H10F3N3O2
Molecular Weight333.27 g/mol
Exact Mass333.07
IUPAC Name5-phenyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2cccc(C(F)(F)F)c2)c1-c1ccccc1
InChIInChI=1S/C16H10F3N3O2/c17-16(18,19)11-7-4-8-12(9-11)22-14(10-5-2-1-3-6-10)13(15(23)24)20-21-22/h1-9H,(H,23,24)
InChIKeyHWYGQIJCKVFIJU-UHFFFAOYSA-N
XLogP3.65
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-phenyl-1-[3-(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-phenyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
The IUPAC name of 5-phenyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid (CID 2804076) is 5-phenyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-phenyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-phenyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid is O=C(O)c1nnn(-c2cccc(C(F)(F)F)c2)c1-c1ccccc1.
What is the InChIKey of 5-phenyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
The InChIKey is HWYGQIJCKVFIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O2/c17-16(18,19)11-7-4-8-12(9-11)22-14(10-5-2-1-3-6-10)13(15(23)24)20-21-22/h1-9H,(H,23,24).
What are the key properties of 5-phenyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
5-phenyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid has a molecular weight of 333.27 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid is sourced from PubChem (CID 2804076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).