5-[[2-(hydroxymethyl)-5,5-dimethylpiperidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one

C12H22N4O2 — CID 136554199

IUPAC5-[[2-(hydroxymethyl)-5,5-dimethylpiperidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(CN2CC(C)(C)CCC2CO)[nH]c1=O
InChIInChI=1S/C12H22N4O2/c1-12(2)5-4-9(7-17)16(8-12)6-10-13-11(18)15(3)14-10/h9,17H,4-8H2,1-3H3,(H,13,14,18)
InChIKeyABXGPAHYKNREHM-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.09
Rot. Bonds3

About 5-[[2-(hydroxymethyl)-5,5-dimethylpiperidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one

5-[[2-(hydroxymethyl)-5,5-dimethylpiperidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one (PubChem CID 136554199) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 5-[[2-(hydroxymethyl)-5,5-dimethylpiperidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[[2-(hydroxymethyl)-5,5-dimethylpiperidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one
PubChem CID136554199
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name5-[[2-(hydroxymethyl)-5,5-dimethylpiperidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(CN2CC(C)(C)CCC2CO)[nH]c1=O
InChIInChI=1S/C12H22N4O2/c1-12(2)5-4-9(7-17)16(8-12)6-10-13-11(18)15(3)14-10/h9,17H,4-8H2,1-3H3,(H,13,14,18)
InChIKeyABXGPAHYKNREHM-UHFFFAOYSA-N
XLogP0.09
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-(Hydroxymethyl)-3-methylpiperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768284
3-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768285
5-[(9-hydroxy-7-azaspiro[4.5]decan-7-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one
CID 166265617

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(hydroxymethyl)-5,5-dimethylpiperidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[[2-(hydroxymethyl)-5,5-dimethylpiperidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one (CID 136554199) is 5-[[2-(hydroxymethyl)-5,5-dimethylpiperidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[[2-(hydroxymethyl)-5,5-dimethylpiperidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[[2-(hydroxymethyl)-5,5-dimethylpiperidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one is Cn1nc(CN2CC(C)(C)CCC2CO)[nH]c1=O.
What is the InChIKey of 5-[[2-(hydroxymethyl)-5,5-dimethylpiperidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is ABXGPAHYKNREHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-12(2)5-4-9(7-17)16(8-12)6-10-13-11(18)15(3)14-10/h9,17H,4-8H2,1-3H3,(H,13,14,18).
What are the key properties of 5-[[2-(hydroxymethyl)-5,5-dimethylpiperidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one?
5-[[2-(hydroxymethyl)-5,5-dimethylpiperidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 254.33 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(hydroxymethyl)-5,5-dimethylpiperidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136554199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).