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

C6H6F3N3O2 — CID 157031765

IUPAC2-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncnn1CCC(F)(F)F
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)1-2-12-4(5(13)14)10-3-11-12/h3H,1-2H2,(H,13,14)
InChIKeyMKYKLGNULRISIW-UHFFFAOYSA-N
MW209.13 g/mol
LogP0.93
Rot. Bonds3

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

2-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 157031765) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID157031765
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Name2-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncnn1CCC(F)(F)F
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)1-2-12-4(5(13)14)10-3-11-12/h3H,1-2H2,(H,13,14)
InChIKeyMKYKLGNULRISIW-UHFFFAOYSA-N
XLogP0.93
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-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 2-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 2-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid (CID 157031765) is 2-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 2-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 2-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid is O=C(O)c1ncnn1CCC(F)(F)F.
What is the InChIKey of 2-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is MKYKLGNULRISIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c7-6(8,9)1-2-12-4(5(13)14)10-3-11-12/h3H,1-2H2,(H,13,14).
What are the key properties of 2-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid?
2-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 209.13 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 157031765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).