1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(1,2,4-triazol-1-yl)ethanone

C11H18N4O3 — CID 114778877

IUPAC1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESCC1(C)CN(C(=O)Cn2cncn2)CC(CO)O1
InChIInChI=1S/C11H18N4O3/c1-11(2)6-14(3-9(5-16)18-11)10(17)4-15-8-12-7-13-15/h7-9,16H,3-6H2,1-2H3
InChIKeyVUYVAESTWNSEBY-UHFFFAOYSA-N
MW254.29 g/mol
LogP-0.72
Rot. Bonds3

About 1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(1,2,4-triazol-1-yl)ethanone

1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 114778877) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID114778877
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESCC1(C)CN(C(=O)Cn2cncn2)CC(CO)O1
InChIInChI=1S/C11H18N4O3/c1-11(2)6-14(3-9(5-16)18-11)10(17)4-15-8-12-7-13-15/h7-9,16H,3-6H2,1-2H3
InChIKeyVUYVAESTWNSEBY-UHFFFAOYSA-N
XLogP-0.72
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(1,2,4-triazol-1-yl)ethanone (CID 114778877) is 1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(1,2,4-triazol-1-yl)ethanone is CC1(C)CN(C(=O)Cn2cncn2)CC(CO)O1.
What is the InChIKey of 1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is VUYVAESTWNSEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-11(2)6-14(3-9(5-16)18-11)10(17)4-15-8-12-7-13-15/h7-9,16H,3-6H2,1-2H3.
What are the key properties of 1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(1,2,4-triazol-1-yl)ethanone?
1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 254.29 g/mol, XLogP of -0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 114778877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).