1-(4-ethyl-4-hydroxypiperidin-1-yl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone

C12H20N4O2 — CID 138034638

IUPAC1-(4-ethyl-4-hydroxypiperidin-1-yl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
SMILESCCC1(O)CCN(C(=O)Cc2n[nH]c(C)n2)CC1
InChIInChI=1S/C12H20N4O2/c1-3-12(18)4-6-16(7-5-12)11(17)8-10-13-9(2)14-15-10/h18H,3-8H2,1-2H3,(H,13,14,15)
InChIKeyPHJVDYIXTPPMKK-UHFFFAOYSA-N
MW252.32 g/mol
LogP0.42
Rot. Bonds3

About 1-(4-ethyl-4-hydroxypiperidin-1-yl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone

1-(4-ethyl-4-hydroxypiperidin-1-yl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone (PubChem CID 138034638) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-(4-ethyl-4-hydroxypiperidin-1-yl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-ethyl-4-hydroxypiperidin-1-yl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
PubChem CID138034638
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name1-(4-ethyl-4-hydroxypiperidin-1-yl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
SMILESCCC1(O)CCN(C(=O)Cc2n[nH]c(C)n2)CC1
InChIInChI=1S/C12H20N4O2/c1-3-12(18)4-6-16(7-5-12)11(17)8-10-13-9(2)14-15-10/h18H,3-8H2,1-2H3,(H,13,14,15)
InChIKeyPHJVDYIXTPPMKK-UHFFFAOYSA-N
XLogP0.42
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-4-hydroxypiperidin-1-yl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-(4-ethyl-4-hydroxypiperidin-1-yl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone (CID 138034638) is 1-(4-ethyl-4-hydroxypiperidin-1-yl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-(4-ethyl-4-hydroxypiperidin-1-yl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-(4-ethyl-4-hydroxypiperidin-1-yl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone is CCC1(O)CCN(C(=O)Cc2n[nH]c(C)n2)CC1.
What is the InChIKey of 1-(4-ethyl-4-hydroxypiperidin-1-yl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone?
The InChIKey is PHJVDYIXTPPMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-3-12(18)4-6-16(7-5-12)11(17)8-10-13-9(2)14-15-10/h18H,3-8H2,1-2H3,(H,13,14,15).
What are the key properties of 1-(4-ethyl-4-hydroxypiperidin-1-yl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone?
1-(4-ethyl-4-hydroxypiperidin-1-yl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone has a molecular weight of 252.32 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-4-hydroxypiperidin-1-yl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 138034638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).