1-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]-1,2,4-triazole-3-carbonitrile

C11H12F3N5O — CID 47288421

IUPAC1-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CC(=O)N2CCCC(C(F)(F)F)C2)n1
InChIInChI=1S/C11H12F3N5O/c12-11(13,14)8-2-1-3-18(5-8)10(20)6-19-7-16-9(4-15)17-19/h7-8H,1-3,5-6H2
InChIKeyPTMNWKIFXBMIOM-UHFFFAOYSA-N
MW287.25 g/mol
LogP0.95
Rot. Bonds2

About 1-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]-1,2,4-triazole-3-carbonitrile

1-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 47288421) has the molecular formula C11H12F3N5O and a molecular weight of 287.25 g/mol. Its IUPAC name is 1-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]-1,2,4-triazole-3-carbonitrile
PubChem CID47288421
Molecular FormulaC11H12F3N5O
Molecular Weight287.25 g/mol
Exact Mass287.10
IUPAC Name1-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CC(=O)N2CCCC(C(F)(F)F)C2)n1
InChIInChI=1S/C11H12F3N5O/c12-11(13,14)8-2-1-3-18(5-8)10(20)6-19-7-16-9(4-15)17-19/h7-8H,1-3,5-6H2
InChIKeyPTMNWKIFXBMIOM-UHFFFAOYSA-N
XLogP0.95
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2-Ethylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 45803389
1-[2-(2-Methylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 47138867
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 72114194
1-[[3-(Trifluoromethyl)cyclobutyl]methyl]-1,2,4-triazole-3-carboxamide
CID 142742590
2-(1,2,4-Triazol-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 45809901
3,3,3-Trifluoro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
CID 45819245
2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-methyl-N-(2-piperidin-1-ylethyl)acetamide
CID 46981475
2-(3-Amino-1,2,4-triazol-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 61102385
2,2,2-Trifluoro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 63374907
2-(3-Amino-1,2,4-triazol-1-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 65533788
1-[3-(4-Methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone
CID 78958494
1H-1,2,4-triazol-5-yl-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 80371303

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]-1,2,4-triazole-3-carbonitrile (CID 47288421) is 1-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(CC(=O)N2CCCC(C(F)(F)F)C2)n1.
What is the InChIKey of 1-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is PTMNWKIFXBMIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5O/c12-11(13,14)8-2-1-3-18(5-8)10(20)6-19-7-16-9(4-15)17-19/h7-8H,1-3,5-6H2.
What are the key properties of 1-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]-1,2,4-triazole-3-carbonitrile?
1-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 287.25 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 47288421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).