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

C4H2F3N3O2 — CID 150961015

IUPAC2-(trifluoromethyl)-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncnn1C(F)(F)F
InChIInChI=1S/C4H2F3N3O2/c5-4(6,7)10-2(3(11)12)8-1-9-10/h1H,(H,11,12)
InChIKeyLMBZHZFPHHYDGQ-UHFFFAOYSA-N
MW181.07 g/mol
LogP0.45
Rot. Bonds1

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

2-(trifluoromethyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 150961015) has the molecular formula C4H2F3N3O2 and a molecular weight of 181.07 g/mol. Its IUPAC name is 2-(trifluoromethyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name2-(trifluoromethyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID150961015
Molecular FormulaC4H2F3N3O2
Molecular Weight181.07 g/mol
Exact Mass181.01
IUPAC Name2-(trifluoromethyl)-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncnn1C(F)(F)F
InChIInChI=1S/C4H2F3N3O2/c5-4(6,7)10-2(3(11)12)8-1-9-10/h1H,(H,11,12)
InChIKeyLMBZHZFPHHYDGQ-UHFFFAOYSA-N
XLogP0.45
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.07
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 2-(trifluoromethyl)-1,2,4-triazole-3-carboxylic acid (CID 150961015) is 2-(trifluoromethyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 2-(trifluoromethyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 2-(trifluoromethyl)-1,2,4-triazole-3-carboxylic acid is O=C(O)c1ncnn1C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is LMBZHZFPHHYDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F3N3O2/c5-4(6,7)10-2(3(11)12)8-1-9-10/h1H,(H,11,12).
What are the key properties of 2-(trifluoromethyl)-1,2,4-triazole-3-carboxylic acid?
2-(trifluoromethyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 181.07 g/mol, XLogP of 0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 150961015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).