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

C9H11F3N4O — CID 164641363

IUPAC(3S)-3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one
SMILESO=C1NCCC[C@H]1c1ncnn1CC(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)/t6-/m0/s1
InChIKeyBPESODMCZZZWFG-LURJTMIESA-N
MW248.21 g/mol
LogP0.83
Rot. Bonds2

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

(3S)-3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one (PubChem CID 164641363) has the molecular formula C9H11F3N4O and a molecular weight of 248.21 g/mol. Its IUPAC name is (3S)-3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one
PubChem CID164641363
Molecular FormulaC9H11F3N4O
Molecular Weight248.21 g/mol
Exact Mass248.09
IUPAC Name(3S)-3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one
SMILESO=C1NCCC[C@H]1c1ncnn1CC(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)/t6-/m0/s1
InChIKeyBPESODMCZZZWFG-LURJTMIESA-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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one?
The IUPAC name of (3S)-3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one (CID 164641363) is (3S)-3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one.
What is the SMILES notation for (3S)-3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one?
The canonical SMILES for (3S)-3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one is O=C1NCCC[C@H]1c1ncnn1CC(F)(F)F.
What is the InChIKey of (3S)-3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one?
The InChIKey is BPESODMCZZZWFG-LURJTMIESA-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)/t6-/m0/s1.
What are the key properties of (3S)-3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one?
(3S)-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 (3S)-3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one is sourced from PubChem (CID 164641363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).