3-(1,2,4-triazol-1-yl)-1-(2,2,6-trimethylmorpholin-4-yl)propan-1-one

C12H20N4O2 — CID 48689639

IUPAC3-(1,2,4-triazol-1-yl)-1-(2,2,6-trimethylmorpholin-4-yl)propan-1-one
SMILESCC1CN(C(=O)CCn2cncn2)CC(C)(C)O1
InChIInChI=1S/C12H20N4O2/c1-10-6-15(7-12(2,3)18-10)11(17)4-5-16-9-13-8-14-16/h8-10H,4-7H2,1-3H3
InChIKeyZYZCLDNQWODSJK-UHFFFAOYSA-N
MW252.32 g/mol
LogP0.69
Rot. Bonds3

About 3-(1,2,4-triazol-1-yl)-1-(2,2,6-trimethylmorpholin-4-yl)propan-1-one

3-(1,2,4-triazol-1-yl)-1-(2,2,6-trimethylmorpholin-4-yl)propan-1-one (PubChem CID 48689639) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-yl)-1-(2,2,6-trimethylmorpholin-4-yl)propan-1-one.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-yl)-1-(2,2,6-trimethylmorpholin-4-yl)propan-1-one
PubChem CID48689639
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name3-(1,2,4-triazol-1-yl)-1-(2,2,6-trimethylmorpholin-4-yl)propan-1-one
SMILESCC1CN(C(=O)CCn2cncn2)CC(C)(C)O1
InChIInChI=1S/C12H20N4O2/c1-10-6-15(7-12(2,3)18-10)11(17)4-5-16-9-13-8-14-16/h8-10H,4-7H2,1-3H3
InChIKeyZYZCLDNQWODSJK-UHFFFAOYSA-N
XLogP0.69
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-triazol-1-yl)-1-(2,2,6-trimethylmorpholin-4-yl)propan-1-one?
The IUPAC name of 3-(1,2,4-triazol-1-yl)-1-(2,2,6-trimethylmorpholin-4-yl)propan-1-one (CID 48689639) is 3-(1,2,4-triazol-1-yl)-1-(2,2,6-trimethylmorpholin-4-yl)propan-1-one.
What is the SMILES notation for 3-(1,2,4-triazol-1-yl)-1-(2,2,6-trimethylmorpholin-4-yl)propan-1-one?
The canonical SMILES for 3-(1,2,4-triazol-1-yl)-1-(2,2,6-trimethylmorpholin-4-yl)propan-1-one is CC1CN(C(=O)CCn2cncn2)CC(C)(C)O1.
What is the InChIKey of 3-(1,2,4-triazol-1-yl)-1-(2,2,6-trimethylmorpholin-4-yl)propan-1-one?
The InChIKey is ZYZCLDNQWODSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-10-6-15(7-12(2,3)18-10)11(17)4-5-16-9-13-8-14-16/h8-10H,4-7H2,1-3H3.
What are the key properties of 3-(1,2,4-triazol-1-yl)-1-(2,2,6-trimethylmorpholin-4-yl)propan-1-one?
3-(1,2,4-triazol-1-yl)-1-(2,2,6-trimethylmorpholin-4-yl)propan-1-one has a molecular weight of 252.32 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-triazol-1-yl)-1-(2,2,6-trimethylmorpholin-4-yl)propan-1-one is sourced from PubChem (CID 48689639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).