1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]pent-4-en-1-one

C13H18N4O — CID 121189850

IUPAC1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CC(n2cc(C3CC3)nn2)C1
InChIInChI=1S/C13H18N4O/c1-2-3-4-13(18)16-7-11(8-16)17-9-12(14-15-17)10-5-6-10/h2,9-11H,1,3-8H2
InChIKeyYIZVEFRAEIQKGM-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.50
Rot. Bonds5

About 1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]pent-4-en-1-one

1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]pent-4-en-1-one (PubChem CID 121189850) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]pent-4-en-1-one
PubChem CID121189850
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CC(n2cc(C3CC3)nn2)C1
InChIInChI=1S/C13H18N4O/c1-2-3-4-13(18)16-7-11(8-16)17-9-12(14-15-17)10-5-6-10/h2,9-11H,1,3-8H2
InChIKeyYIZVEFRAEIQKGM-UHFFFAOYSA-N
XLogP1.50
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]pent-4-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]pent-4-en-1-one?
The IUPAC name of 1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]pent-4-en-1-one (CID 121189850) is 1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]pent-4-en-1-one.
What is the SMILES notation for 1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]pent-4-en-1-one?
The canonical SMILES for 1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]pent-4-en-1-one is C=CCCC(=O)N1CC(n2cc(C3CC3)nn2)C1.
What is the InChIKey of 1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]pent-4-en-1-one?
The InChIKey is YIZVEFRAEIQKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-2-3-4-13(18)16-7-11(8-16)17-9-12(14-15-17)10-5-6-10/h2,9-11H,1,3-8H2.
What are the key properties of 1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]pent-4-en-1-one?
1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]pent-4-en-1-one has a molecular weight of 246.31 g/mol, XLogP of 1.50, 5 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]pent-4-en-1-one is sourced from PubChem (CID 121189850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).