3-(triazol-1-yl)cyclobutan-1-one

C6H7N3O — CID 166000028

IUPAC3-(triazol-1-yl)cyclobutan-1-one
SMILESO=C1CC(n2ccnn2)C1
InChIInChI=1S/C6H7N3O/c10-6-3-5(4-6)9-2-1-7-8-9/h1-2,5H,3-4H2
InChIKeyPMMPKYBHOLZZEI-UHFFFAOYSA-N
MW137.14 g/mol
LogP0.18
Rot. Bonds1

About 3-(triazol-1-yl)cyclobutan-1-one

3-(triazol-1-yl)cyclobutan-1-one (PubChem CID 166000028) has the molecular formula C6H7N3O and a molecular weight of 137.14 g/mol. Its IUPAC name is 3-(triazol-1-yl)cyclobutan-1-one.

Molecular Properties

Compound Name3-(triazol-1-yl)cyclobutan-1-one
PubChem CID166000028
Molecular FormulaC6H7N3O
Molecular Weight137.14 g/mol
Exact Mass137.06
IUPAC Name3-(triazol-1-yl)cyclobutan-1-one
SMILESO=C1CC(n2ccnn2)C1
InChIInChI=1S/C6H7N3O/c10-6-3-5(4-6)9-2-1-7-8-9/h1-2,5H,3-4H2
InChIKeyPMMPKYBHOLZZEI-UHFFFAOYSA-N
XLogP0.18
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(triazol-1-yl)cyclobutan-1-one?
The IUPAC name of 3-(triazol-1-yl)cyclobutan-1-one (CID 166000028) is 3-(triazol-1-yl)cyclobutan-1-one.
What is the SMILES notation for 3-(triazol-1-yl)cyclobutan-1-one?
The canonical SMILES for 3-(triazol-1-yl)cyclobutan-1-one is O=C1CC(n2ccnn2)C1.
What is the InChIKey of 3-(triazol-1-yl)cyclobutan-1-one?
The InChIKey is PMMPKYBHOLZZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O/c10-6-3-5(4-6)9-2-1-7-8-9/h1-2,5H,3-4H2.
What are the key properties of 3-(triazol-1-yl)cyclobutan-1-one?
3-(triazol-1-yl)cyclobutan-1-one has a molecular weight of 137.14 g/mol, XLogP of 0.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(triazol-1-yl)cyclobutan-1-one is sourced from PubChem (CID 166000028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).