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

C6H5BrF3N3O2 — CID 142564082

IUPAC5-bromo-1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1nc(Br)n(CCC(F)(F)F)n1
InChIInChI=1S/C6H5BrF3N3O2/c7-5-11-3(4(14)15)12-13(5)2-1-6(8,9)10/h1-2H2,(H,14,15)
InChIKeyAJWCJDMWPPBPEJ-UHFFFAOYSA-N
MW288.02 g/mol
LogP1.69
Rot. Bonds3

About 5-bromo-1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid

5-bromo-1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 142564082) has the molecular formula C6H5BrF3N3O2 and a molecular weight of 288.02 g/mol. Its IUPAC name is 5-bromo-1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID142564082
Molecular FormulaC6H5BrF3N3O2
Molecular Weight288.02 g/mol
Exact Mass286.95
IUPAC Name5-bromo-1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1nc(Br)n(CCC(F)(F)F)n1
InChIInChI=1S/C6H5BrF3N3O2/c7-5-11-3(4(14)15)12-13(5)2-1-6(8,9)10/h1-2H2,(H,14,15)
InChIKeyAJWCJDMWPPBPEJ-UHFFFAOYSA-N
XLogP1.69
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.02
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-bromo-1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid (CID 142564082) is 5-bromo-1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-bromo-1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid is O=C(O)c1nc(Br)n(CCC(F)(F)F)n1.
What is the InChIKey of 5-bromo-1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is AJWCJDMWPPBPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrF3N3O2/c7-5-11-3(4(14)15)12-13(5)2-1-6(8,9)10/h1-2H2,(H,14,15).
What are the key properties of 5-bromo-1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid?
5-bromo-1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 288.02 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 142564082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).