2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylic acid

C5H4F3N3O2 — CID 157031199

IUPAC2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncnn1CC(F)(F)F
InChIInChI=1S/C5H4F3N3O2/c6-5(7,8)1-11-3(4(12)13)9-2-10-11/h2H,1H2,(H,12,13)
InChIKeyHDPGJGRAGOGITR-UHFFFAOYSA-N
MW195.10 g/mol
LogP0.54
Rot. Bonds2

About 2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylic acid

2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 157031199) has the molecular formula C5H4F3N3O2 and a molecular weight of 195.10 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID157031199
Molecular FormulaC5H4F3N3O2
Molecular Weight195.10 g/mol
Exact Mass195.03
IUPAC Name2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncnn1CC(F)(F)F
InChIInChI=1S/C5H4F3N3O2/c6-5(7,8)1-11-3(4(12)13)9-2-10-11/h2H,1H2,(H,12,13)
InChIKeyHDPGJGRAGOGITR-UHFFFAOYSA-N
XLogP0.54
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.10
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylic acid (CID 157031199) is 2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylic acid is O=C(O)c1ncnn1CC(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is HDPGJGRAGOGITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3N3O2/c6-5(7,8)1-11-3(4(12)13)9-2-10-11/h2H,1H2,(H,12,13).
What are the key properties of 2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylic acid?
2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 195.10 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 157031199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).