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

C9H11F3N4O — CID 131952514

IUPAC3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one
SMILESO=C1NCCCC1c1ncnn1CC(F)(F)F
InChIInChI=1S/C9H11F3N4O/c10-9(11,12)4-16-7(14-5-15-16)6-2-1-3-13-8(6)17/h5-6H,1-4H2,(H,13,17)
InChIKeyBPESODMCZZZWFG-UHFFFAOYSA-N
MW248.21 g/mol
LogP0.83
Rot. Bonds2

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

3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one (PubChem CID 131952514) has the molecular formula C9H11F3N4O and a molecular weight of 248.21 g/mol. Its IUPAC name is 3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one.

Molecular Properties

Compound Name3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one
PubChem CID131952514
Molecular FormulaC9H11F3N4O
Molecular Weight248.21 g/mol
Exact Mass248.09
IUPAC Name3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one
SMILESO=C1NCCCC1c1ncnn1CC(F)(F)F
InChIInChI=1S/C9H11F3N4O/c10-9(11,12)4-16-7(14-5-15-16)6-2-1-3-13-8(6)17/h5-6H,1-4H2,(H,13,17)
InChIKeyBPESODMCZZZWFG-UHFFFAOYSA-N
XLogP0.83
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Piperidin-3-yl-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 53192619
(3S)-3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one
CID 164641363
(3,3-difluoropyrrolidin-1-yl)-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone
CID 164642652
3-methyl-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
CID 141332170
3,3,3-Trifluoro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
CID 45819245
2,2,2-Trifluoro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 63374907
1-[2-(1,2,4-triazol-1-yl)ethyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 71988715
1-[4-(4-Ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one
CID 72141826
1-{2-[3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]ethyl}piperidin-2-one
CID 72850499
1-[3-(4-Methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone
CID 78958494
4-(4H-1,2,4-triazol-3-yl)-1-(4,4,4-trifluorobutanoyl)piperidine
CID 86284492
4,4,4-trifluoro-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 91780856

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one?
The IUPAC name of 3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one (CID 131952514) is 3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one.
What is the SMILES notation for 3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one?
The canonical SMILES for 3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one is O=C1NCCCC1c1ncnn1CC(F)(F)F.
What is the InChIKey of 3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one?
The InChIKey is BPESODMCZZZWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O/c10-9(11,12)4-16-7(14-5-15-16)6-2-1-3-13-8(6)17/h5-6H,1-4H2,(H,13,17).
What are the key properties of 3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one?
3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one has a molecular weight of 248.21 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one is sourced from PubChem (CID 131952514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).