5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid

C12H8F3N3O2 — CID 155653395

IUPAC5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1C=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H8F3N3O2/c13-12(14,15)8-4-1-7(2-5-8)3-6-9-10(11(19)20)17-18-16-9/h1-6H,(H,19,20)(H,16,17,18)
InChIKeyFQPSAULKMPBBSF-UHFFFAOYSA-N
MW283.21 g/mol
LogP2.69
Rot. Bonds3

About 5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid

5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid (PubChem CID 155653395) has the molecular formula C12H8F3N3O2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid
PubChem CID155653395
Molecular FormulaC12H8F3N3O2
Molecular Weight283.21 g/mol
Exact Mass283.06
IUPAC Name5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1C=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H8F3N3O2/c13-12(14,15)8-4-1-7(2-5-8)3-6-9-10(11(19)20)17-18-16-9/h1-6H,(H,19,20)(H,16,17,18)
InChIKeyFQPSAULKMPBBSF-UHFFFAOYSA-N
XLogP2.69
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid (CID 155653395) is 5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]nc1C=Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid?
The InChIKey is FQPSAULKMPBBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O2/c13-12(14,15)8-4-1-7(2-5-8)3-6-9-10(11(19)20)17-18-16-9/h1-6H,(H,19,20)(H,16,17,18).
What are the key properties of 5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid?
5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid has a molecular weight of 283.21 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 155653395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).