1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-2,2-dimethylpropan-1-one

C13H20N4O — CID 121184444

IUPAC1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC(n2cc(C3CC3)nn2)C1
InChIInChI=1S/C13H20N4O/c1-13(2,3)12(18)16-6-10(7-16)17-8-11(14-15-17)9-4-5-9/h8-10H,4-7H2,1-3H3
InChIKeyYXZNJDSVVVGQHQ-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.58
Rot. Bonds2

About 1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-2,2-dimethylpropan-1-one

1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 121184444) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID121184444
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC(n2cc(C3CC3)nn2)C1
InChIInChI=1S/C13H20N4O/c1-13(2,3)12(18)16-6-10(7-16)17-8-11(14-15-17)9-4-5-9/h8-10H,4-7H2,1-3H3
InChIKeyYXZNJDSVVVGQHQ-UHFFFAOYSA-N
XLogP1.58
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-2,2-dimethylpropan-1-one (CID 121184444) is 1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CC(n2cc(C3CC3)nn2)C1.
What is the InChIKey of 1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is YXZNJDSVVVGQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-13(2,3)12(18)16-6-10(7-16)17-8-11(14-15-17)9-4-5-9/h8-10H,4-7H2,1-3H3.
What are the key properties of 1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-2,2-dimethylpropan-1-one?
1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 248.33 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 121184444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).