1-[2-[2-(2-hydroxybutyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]piperidin-2-one

C16H28N4O2 — CID 72921874

IUPAC1-[2-[2-(2-hydroxybutyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]piperidin-2-one
SMILESCCC(O)Cn1nc(C(C)C)nc1CCN1CCCCC1=O
InChIInChI=1S/C16H28N4O2/c1-4-13(21)11-20-14(17-16(18-20)12(2)3)8-10-19-9-6-5-7-15(19)22/h12-13,21H,4-11H2,1-3H3
InChIKeyJKPQPEQTJXACJU-UHFFFAOYSA-N
MW308.43 g/mol
LogP1.73
Rot. Bonds7

About 1-[2-[2-(2-hydroxybutyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]piperidin-2-one

1-[2-[2-(2-hydroxybutyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]piperidin-2-one (PubChem CID 72921874) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-[2-[2-(2-hydroxybutyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]piperidin-2-one.

Molecular Properties

Compound Name1-[2-[2-(2-hydroxybutyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]piperidin-2-one
PubChem CID72921874
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name1-[2-[2-(2-hydroxybutyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]piperidin-2-one
SMILESCCC(O)Cn1nc(C(C)C)nc1CCN1CCCCC1=O
InChIInChI=1S/C16H28N4O2/c1-4-13(21)11-20-14(17-16(18-20)12(2)3)8-10-19-9-6-5-7-15(19)22/h12-13,21H,4-11H2,1-3H3
InChIKeyJKPQPEQTJXACJU-UHFFFAOYSA-N
XLogP1.73
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-hydroxybutyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]piperidin-2-one?
The IUPAC name of 1-[2-[2-(2-hydroxybutyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]piperidin-2-one (CID 72921874) is 1-[2-[2-(2-hydroxybutyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]piperidin-2-one.
What is the SMILES notation for 1-[2-[2-(2-hydroxybutyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]piperidin-2-one?
The canonical SMILES for 1-[2-[2-(2-hydroxybutyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]piperidin-2-one is CCC(O)Cn1nc(C(C)C)nc1CCN1CCCCC1=O.
What is the InChIKey of 1-[2-[2-(2-hydroxybutyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]piperidin-2-one?
The InChIKey is JKPQPEQTJXACJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-4-13(21)11-20-14(17-16(18-20)12(2)3)8-10-19-9-6-5-7-15(19)22/h12-13,21H,4-11H2,1-3H3.
What are the key properties of 1-[2-[2-(2-hydroxybutyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]piperidin-2-one?
1-[2-[2-(2-hydroxybutyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]piperidin-2-one has a molecular weight of 308.43 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-hydroxybutyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]piperidin-2-one is sourced from PubChem (CID 72921874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).