3-(1,2,4-triazol-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one

C11H15F3N4O — CID 51075636

IUPAC3-(1,2,4-triazol-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
SMILESO=C(CCn1cncn1)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C11H15F3N4O/c12-11(13,14)9-2-1-4-17(6-9)10(19)3-5-18-8-15-7-16-18/h7-9H,1-6H2
InChIKeyIFXAONJPIXNCNG-UHFFFAOYSA-N
MW276.26 g/mol
LogP1.47
Rot. Bonds3

About 3-(1,2,4-triazol-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one

3-(1,2,4-triazol-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one (PubChem CID 51075636) has the molecular formula C11H15F3N4O and a molecular weight of 276.26 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
PubChem CID51075636
Molecular FormulaC11H15F3N4O
Molecular Weight276.26 g/mol
Exact Mass276.12
IUPAC Name3-(1,2,4-triazol-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
SMILESO=C(CCn1cncn1)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C11H15F3N4O/c12-11(13,14)9-2-1-4-17(6-9)10(19)3-5-18-8-15-7-16-18/h7-9H,1-6H2
InChIKeyIFXAONJPIXNCNG-UHFFFAOYSA-N
XLogP1.47
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-triazol-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(1,2,4-triazol-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one (CID 51075636) is 3-(1,2,4-triazol-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,2,4-triazol-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,2,4-triazol-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one is O=C(CCn1cncn1)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 3-(1,2,4-triazol-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one?
The InChIKey is IFXAONJPIXNCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O/c12-11(13,14)9-2-1-4-17(6-9)10(19)3-5-18-8-15-7-16-18/h7-9H,1-6H2.
What are the key properties of 3-(1,2,4-triazol-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one?
3-(1,2,4-triazol-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one has a molecular weight of 276.26 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-triazol-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 51075636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).