4,4,4-trifluoro-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one

C11H15F3N4O — CID 131949804

IUPAC4,4,4-trifluoro-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCCC(c2ncn[nH]2)C1
InChIInChI=1S/C11H15F3N4O/c12-11(13,14)4-3-9(19)18-5-1-2-8(6-18)10-15-7-16-17-10/h7-8H,1-6H2,(H,15,16,17)
InChIKeyZTONWPZJCWRBOK-UHFFFAOYSA-N
MW276.26 g/mol
LogP1.85
Rot. Bonds3

About 4,4,4-trifluoro-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one

4,4,4-trifluoro-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one (PubChem CID 131949804) has the molecular formula C11H15F3N4O and a molecular weight of 276.26 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one
PubChem CID131949804
Molecular FormulaC11H15F3N4O
Molecular Weight276.26 g/mol
Exact Mass276.12
IUPAC Name4,4,4-trifluoro-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCCC(c2ncn[nH]2)C1
InChIInChI=1S/C11H15F3N4O/c12-11(13,14)4-3-9(19)18-5-1-2-8(6-18)10-15-7-16-17-10/h7-8H,1-6H2,(H,15,16,17)
InChIKeyZTONWPZJCWRBOK-UHFFFAOYSA-N
XLogP1.85
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 51.85
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-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one (CID 131949804) is 4,4,4-trifluoro-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one is O=C(CCC(F)(F)F)N1CCCC(c2ncn[nH]2)C1.
What is the InChIKey of 4,4,4-trifluoro-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one?
The InChIKey is ZTONWPZJCWRBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O/c12-11(13,14)4-3-9(19)18-5-1-2-8(6-18)10-15-7-16-17-10/h7-8H,1-6H2,(H,15,16,17).
What are the key properties of 4,4,4-trifluoro-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one has a molecular weight of 276.26 g/mol, XLogP of 1.85, 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-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 131949804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).