2-(1,2,4-triazol-1-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone

C10H13F3N4O — CID 126855033

IUPAC2-(1,2,4-triazol-1-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESO=C(Cn1cncn1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C10H13F3N4O/c11-10(12,13)8-1-3-16(4-2-8)9(18)5-17-7-14-6-15-17/h6-8H,1-5H2
InChIKeyUJKVWCKLEXHKJE-UHFFFAOYSA-N
MW262.23 g/mol
LogP1.08
Rot. Bonds2

About 2-(1,2,4-triazol-1-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone

2-(1,2,4-triazol-1-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone (PubChem CID 126855033) has the molecular formula C10H13F3N4O and a molecular weight of 262.23 g/mol. Its IUPAC name is 2-(1,2,4-triazol-1-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,2,4-triazol-1-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone
PubChem CID126855033
Molecular FormulaC10H13F3N4O
Molecular Weight262.23 g/mol
Exact Mass262.10
IUPAC Name2-(1,2,4-triazol-1-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESO=C(Cn1cncn1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C10H13F3N4O/c11-10(12,13)8-1-3-16(4-2-8)9(18)5-17-7-14-6-15-17/h6-8H,1-5H2
InChIKeyUJKVWCKLEXHKJE-UHFFFAOYSA-N
XLogP1.08
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-triazol-1-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(1,2,4-triazol-1-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone (CID 126855033) is 2-(1,2,4-triazol-1-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,2,4-triazol-1-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1,2,4-triazol-1-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone is O=C(Cn1cncn1)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-(1,2,4-triazol-1-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone?
The InChIKey is UJKVWCKLEXHKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O/c11-10(12,13)8-1-3-16(4-2-8)9(18)5-17-7-14-6-15-17/h6-8H,1-5H2.
What are the key properties of 2-(1,2,4-triazol-1-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone?
2-(1,2,4-triazol-1-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone has a molecular weight of 262.23 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazol-1-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 126855033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).