1-(3-hydroxyazetidin-1-yl)-3-(triazol-1-yl)propan-1-one

C8H12N4O2 — CID 63106204

IUPAC1-(3-hydroxyazetidin-1-yl)-3-(triazol-1-yl)propan-1-one
SMILESO=C(CCn1ccnn1)N1CC(O)C1
InChIInChI=1S/C8H12N4O2/c13-7-5-11(6-7)8(14)1-3-12-4-2-9-10-12/h2,4,7,13H,1,3,5-6H2
InChIKeyRAJWELGWSDXJFJ-UHFFFAOYSA-N
MW196.21 g/mol
LogP-1.13
Rot. Bonds3

About 1-(3-hydroxyazetidin-1-yl)-3-(triazol-1-yl)propan-1-one

1-(3-hydroxyazetidin-1-yl)-3-(triazol-1-yl)propan-1-one (PubChem CID 63106204) has the molecular formula C8H12N4O2 and a molecular weight of 196.21 g/mol. Its IUPAC name is 1-(3-hydroxyazetidin-1-yl)-3-(triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-hydroxyazetidin-1-yl)-3-(triazol-1-yl)propan-1-one
PubChem CID63106204
Molecular FormulaC8H12N4O2
Molecular Weight196.21 g/mol
Exact Mass196.10
IUPAC Name1-(3-hydroxyazetidin-1-yl)-3-(triazol-1-yl)propan-1-one
SMILESO=C(CCn1ccnn1)N1CC(O)C1
InChIInChI=1S/C8H12N4O2/c13-7-5-11(6-7)8(14)1-3-12-4-2-9-10-12/h2,4,7,13H,1,3,5-6H2
InChIKeyRAJWELGWSDXJFJ-UHFFFAOYSA-N
XLogP-1.13
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxyazetidin-1-yl)-3-(triazol-1-yl)propan-1-one?
The IUPAC name of 1-(3-hydroxyazetidin-1-yl)-3-(triazol-1-yl)propan-1-one (CID 63106204) is 1-(3-hydroxyazetidin-1-yl)-3-(triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(3-hydroxyazetidin-1-yl)-3-(triazol-1-yl)propan-1-one?
The canonical SMILES for 1-(3-hydroxyazetidin-1-yl)-3-(triazol-1-yl)propan-1-one is O=C(CCn1ccnn1)N1CC(O)C1.
What is the InChIKey of 1-(3-hydroxyazetidin-1-yl)-3-(triazol-1-yl)propan-1-one?
The InChIKey is RAJWELGWSDXJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2/c13-7-5-11(6-7)8(14)1-3-12-4-2-9-10-12/h2,4,7,13H,1,3,5-6H2.
What are the key properties of 1-(3-hydroxyazetidin-1-yl)-3-(triazol-1-yl)propan-1-one?
1-(3-hydroxyazetidin-1-yl)-3-(triazol-1-yl)propan-1-one has a molecular weight of 196.21 g/mol, XLogP of -1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxyazetidin-1-yl)-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 63106204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).