2-(azetidin-3-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one

C11H20N4O — CID 176773760

IUPAC2-(azetidin-3-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
SMILESCC(C)c1nn(C2CNC2)c(=O)n1C(C)C
InChIInChI=1S/C11H20N4O/c1-7(2)10-13-15(9-5-12-6-9)11(16)14(10)8(3)4/h7-9,12H,5-6H2,1-4H3
InChIKeyLMZMFPZXDYZNBA-UHFFFAOYSA-N
MW224.31 g/mol
LogP0.89
Rot. Bonds3

About 2-(azetidin-3-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one

2-(azetidin-3-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one (PubChem CID 176773760) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is 2-(azetidin-3-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(azetidin-3-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
PubChem CID176773760
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name2-(azetidin-3-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
SMILESCC(C)c1nn(C2CNC2)c(=O)n1C(C)C
InChIInChI=1S/C11H20N4O/c1-7(2)10-13-15(9-5-12-6-9)11(16)14(10)8(3)4/h7-9,12H,5-6H2,1-4H3
InChIKeyLMZMFPZXDYZNBA-UHFFFAOYSA-N
XLogP0.89
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one?
The IUPAC name of 2-(azetidin-3-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one (CID 176773760) is 2-(azetidin-3-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(azetidin-3-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-(azetidin-3-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one is CC(C)c1nn(C2CNC2)c(=O)n1C(C)C.
What is the InChIKey of 2-(azetidin-3-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one?
The InChIKey is LMZMFPZXDYZNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O/c1-7(2)10-13-15(9-5-12-6-9)11(16)14(10)8(3)4/h7-9,12H,5-6H2,1-4H3.
What are the key properties of 2-(azetidin-3-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one?
2-(azetidin-3-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one has a molecular weight of 224.31 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-yl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one is sourced from PubChem (CID 176773760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).