2-bicyclo[2.2.1]hept-5-enyl-[3-(triazol-1-yl)azetidin-1-yl]methanone

C13H16N4O — CID 121154855

IUPAC2-bicyclo[2.2.1]hept-5-enyl-[3-(triazol-1-yl)azetidin-1-yl]methanone
SMILESO=C(C1CC2C=CC1C2)N1CC(n2ccnn2)C1
InChIInChI=1S/C13H16N4O/c18-13(12-6-9-1-2-10(12)5-9)16-7-11(8-16)17-4-3-14-15-17/h1-4,9-12H,5-8H2
InChIKeyGOPSUFHWRDJZPX-UHFFFAOYSA-N
MW244.30 g/mol
LogP0.87
Rot. Bonds2

About 2-bicyclo[2.2.1]hept-5-enyl-[3-(triazol-1-yl)azetidin-1-yl]methanone

2-bicyclo[2.2.1]hept-5-enyl-[3-(triazol-1-yl)azetidin-1-yl]methanone (PubChem CID 121154855) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enyl-[3-(triazol-1-yl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enyl-[3-(triazol-1-yl)azetidin-1-yl]methanone
PubChem CID121154855
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name2-bicyclo[2.2.1]hept-5-enyl-[3-(triazol-1-yl)azetidin-1-yl]methanone
SMILESO=C(C1CC2C=CC1C2)N1CC(n2ccnn2)C1
InChIInChI=1S/C13H16N4O/c18-13(12-6-9-1-2-10(12)5-9)16-7-11(8-16)17-4-3-14-15-17/h1-4,9-12H,5-8H2
InChIKeyGOPSUFHWRDJZPX-UHFFFAOYSA-N
XLogP0.87
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]hept-5-enyl-[3-(triazol-1-yl)azetidin-1-yl]methanone?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enyl-[3-(triazol-1-yl)azetidin-1-yl]methanone (CID 121154855) is 2-bicyclo[2.2.1]hept-5-enyl-[3-(triazol-1-yl)azetidin-1-yl]methanone.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enyl-[3-(triazol-1-yl)azetidin-1-yl]methanone?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enyl-[3-(triazol-1-yl)azetidin-1-yl]methanone is O=C(C1CC2C=CC1C2)N1CC(n2ccnn2)C1.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enyl-[3-(triazol-1-yl)azetidin-1-yl]methanone?
The InChIKey is GOPSUFHWRDJZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c18-13(12-6-9-1-2-10(12)5-9)16-7-11(8-16)17-4-3-14-15-17/h1-4,9-12H,5-8H2.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enyl-[3-(triazol-1-yl)azetidin-1-yl]methanone?
2-bicyclo[2.2.1]hept-5-enyl-[3-(triazol-1-yl)azetidin-1-yl]methanone has a molecular weight of 244.30 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hept-5-enyl-[3-(triazol-1-yl)azetidin-1-yl]methanone is sourced from PubChem (CID 121154855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).