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

C5H4F3N3O2 — CID 175566123

IUPAC3-(1,2,2-trifluoroethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cnnn1C(F)C(F)F
InChIInChI=1S/C5H4F3N3O2/c6-3(7)4(8)11-2(5(12)13)1-9-10-11/h1,3-4H,(H,12,13)
InChIKeyLPJHAFMBLBORGR-UHFFFAOYSA-N
MW195.10 g/mol
LogP0.71
Rot. Bonds3

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

3-(1,2,2-trifluoroethyl)triazole-4-carboxylic acid (PubChem CID 175566123) has the molecular formula C5H4F3N3O2 and a molecular weight of 195.10 g/mol. Its IUPAC name is 3-(1,2,2-trifluoroethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(1,2,2-trifluoroethyl)triazole-4-carboxylic acid
PubChem CID175566123
Molecular FormulaC5H4F3N3O2
Molecular Weight195.10 g/mol
Exact Mass195.03
IUPAC Name3-(1,2,2-trifluoroethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cnnn1C(F)C(F)F
InChIInChI=1S/C5H4F3N3O2/c6-3(7)4(8)11-2(5(12)13)1-9-10-11/h1,3-4H,(H,12,13)
InChIKeyLPJHAFMBLBORGR-UHFFFAOYSA-N
XLogP0.71
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.10
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,2-trifluoroethyl)triazole-4-carboxylic acid?
The IUPAC name of 3-(1,2,2-trifluoroethyl)triazole-4-carboxylic acid (CID 175566123) is 3-(1,2,2-trifluoroethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 3-(1,2,2-trifluoroethyl)triazole-4-carboxylic acid?
The canonical SMILES for 3-(1,2,2-trifluoroethyl)triazole-4-carboxylic acid is O=C(O)c1cnnn1C(F)C(F)F.
What is the InChIKey of 3-(1,2,2-trifluoroethyl)triazole-4-carboxylic acid?
The InChIKey is LPJHAFMBLBORGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3N3O2/c6-3(7)4(8)11-2(5(12)13)1-9-10-11/h1,3-4H,(H,12,13).
What are the key properties of 3-(1,2,2-trifluoroethyl)triazole-4-carboxylic acid?
3-(1,2,2-trifluoroethyl)triazole-4-carboxylic acid has a molecular weight of 195.10 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,2-trifluoroethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 175566123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).