1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

C13H15F3N6O — CID 128993663

IUPAC1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESO=C(Cn1ccc(C(F)(F)F)n1)N1CCCCC1c1ncn[nH]1
InChIInChI=1S/C13H15F3N6O/c14-13(15,16)10-4-6-21(20-10)7-11(23)22-5-2-1-3-9(22)12-17-8-18-19-12/h4,6,8-9H,1-3,5,7H2,(H,17,18,19)
InChIKeyRPNQGIIZKAYMPZ-UHFFFAOYSA-N
MW328.30 g/mol
LogP1.77
Rot. Bonds3

About 1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 128993663) has the molecular formula C13H15F3N6O and a molecular weight of 328.30 g/mol. Its IUPAC name is 1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID128993663
Molecular FormulaC13H15F3N6O
Molecular Weight328.30 g/mol
Exact Mass328.13
IUPAC Name1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESO=C(Cn1ccc(C(F)(F)F)n1)N1CCCCC1c1ncn[nH]1
InChIInChI=1S/C13H15F3N6O/c14-13(15,16)10-4-6-21(20-10)7-11(23)22-5-2-1-3-9(22)12-17-8-18-19-12/h4,6,8-9H,1-3,5,7H2,(H,17,18,19)
InChIKeyRPNQGIIZKAYMPZ-UHFFFAOYSA-N
XLogP1.77
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 136513258
1-[2-(hydroxymethyl)azepan-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 116635996
2-(benzotriazol-1-yl)-1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 154799821
[4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 129397844
1-(4-hydroxypiperidin-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 43393908
3-methyl-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 102776035
1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-3-carboxylic acid
CID 43355789
3,4-difluoro-N-[2-oxo-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethyl]benzamide
CID 99616208
(2,2,3,3-tetramethylcyclopropyl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 128991556
1-[4-[2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]phenyl]ethanone
CID 84594447
(3-tert-butylcyclobutyl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 128664958
(1-tert-butyl-3-methylpyrazol-4-yl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 128993946

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 128993663) is 1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is O=C(Cn1ccc(C(F)(F)F)n1)N1CCCCC1c1ncn[nH]1.
What is the InChIKey of 1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is RPNQGIIZKAYMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N6O/c14-13(15,16)10-4-6-21(20-10)7-11(23)22-5-2-1-3-9(22)12-17-8-18-19-12/h4,6,8-9H,1-3,5,7H2,(H,17,18,19).
What are the key properties of 1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 328.30 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 128993663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).