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

C6H6F3N3O — CID 65362584

IUPAC4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-one
SMILESO=C(CCC(F)(F)F)c1ncn[nH]1
InChIInChI=1S/C6H6F3N3O/c7-6(8,9)2-1-4(13)5-10-3-11-12-5/h3H,1-2H2,(H,10,11,12)
InChIKeyUVTRETSDHJZLPJ-UHFFFAOYSA-N
MW193.13 g/mol
LogP1.33
Rot. Bonds3

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

4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-one (PubChem CID 65362584) has the molecular formula C6H6F3N3O and a molecular weight of 193.13 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-one
PubChem CID65362584
Molecular FormulaC6H6F3N3O
Molecular Weight193.13 g/mol
Exact Mass193.05
IUPAC Name4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-one
SMILESO=C(CCC(F)(F)F)c1ncn[nH]1
InChIInChI=1S/C6H6F3N3O/c7-6(8,9)2-1-4(13)5-10-3-11-12-5/h3H,1-2H2,(H,10,11,12)
InChIKeyUVTRETSDHJZLPJ-UHFFFAOYSA-N
XLogP1.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.13
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-one (CID 65362584) is 4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-one is O=C(CCC(F)(F)F)c1ncn[nH]1.
What is the InChIKey of 4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-one?
The InChIKey is UVTRETSDHJZLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O/c7-6(8,9)2-1-4(13)5-10-3-11-12-5/h3H,1-2H2,(H,10,11,12).
What are the key properties of 4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-one?
4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-one has a molecular weight of 193.13 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-one is sourced from PubChem (CID 65362584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).