5,5,5-trifluoro-1-(1H-1,2,4-triazol-5-yl)pentan-1-one

C7H8F3N3O — CID 115515908

IUPAC5,5,5-trifluoro-1-(1H-1,2,4-triazol-5-yl)pentan-1-one
SMILESO=C(CCCC(F)(F)F)c1ncn[nH]1
InChIInChI=1S/C7H8F3N3O/c8-7(9,10)3-1-2-5(14)6-11-4-12-13-6/h4H,1-3H2,(H,11,12,13)
InChIKeyGLXLQLGXLGHLEC-UHFFFAOYSA-N
MW207.15 g/mol
LogP1.72
Rot. Bonds4

About 5,5,5-trifluoro-1-(1H-1,2,4-triazol-5-yl)pentan-1-one

5,5,5-trifluoro-1-(1H-1,2,4-triazol-5-yl)pentan-1-one (PubChem CID 115515908) has the molecular formula C7H8F3N3O and a molecular weight of 207.15 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-(1H-1,2,4-triazol-5-yl)pentan-1-one.

Molecular Properties

Compound Name5,5,5-trifluoro-1-(1H-1,2,4-triazol-5-yl)pentan-1-one
PubChem CID115515908
Molecular FormulaC7H8F3N3O
Molecular Weight207.15 g/mol
Exact Mass207.06
IUPAC Name5,5,5-trifluoro-1-(1H-1,2,4-triazol-5-yl)pentan-1-one
SMILESO=C(CCCC(F)(F)F)c1ncn[nH]1
InChIInChI=1S/C7H8F3N3O/c8-7(9,10)3-1-2-5(14)6-11-4-12-13-6/h4H,1-3H2,(H,11,12,13)
InChIKeyGLXLQLGXLGHLEC-UHFFFAOYSA-N
XLogP1.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5,5,5-trifluoro-1-(1H-1,2,4-triazol-5-yl)pentan-1-one 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 5,5,5-trifluoro-1-(1H-1,2,4-triazol-5-yl)pentan-1-one?
The IUPAC name of 5,5,5-trifluoro-1-(1H-1,2,4-triazol-5-yl)pentan-1-one (CID 115515908) is 5,5,5-trifluoro-1-(1H-1,2,4-triazol-5-yl)pentan-1-one.
What is the SMILES notation for 5,5,5-trifluoro-1-(1H-1,2,4-triazol-5-yl)pentan-1-one?
The canonical SMILES for 5,5,5-trifluoro-1-(1H-1,2,4-triazol-5-yl)pentan-1-one is O=C(CCCC(F)(F)F)c1ncn[nH]1.
What is the InChIKey of 5,5,5-trifluoro-1-(1H-1,2,4-triazol-5-yl)pentan-1-one?
The InChIKey is GLXLQLGXLGHLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O/c8-7(9,10)3-1-2-5(14)6-11-4-12-13-6/h4H,1-3H2,(H,11,12,13).
What are the key properties of 5,5,5-trifluoro-1-(1H-1,2,4-triazol-5-yl)pentan-1-one?
5,5,5-trifluoro-1-(1H-1,2,4-triazol-5-yl)pentan-1-one has a molecular weight of 207.15 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-(1H-1,2,4-triazol-5-yl)pentan-1-one is sourced from PubChem (CID 115515908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).