3-cyclohexyloxatriazolidin-5-one

C7H13N3O2 — CID 3844947

IUPAC3-cyclohexyloxatriazolidin-5-one
SMILESO=C1NN(C2CCCCC2)NO1
InChIInChI=1S/C7H13N3O2/c11-7-8-10(9-12-7)6-4-2-1-3-5-6/h6,9H,1-5H2,(H,8,11)
InChIKeyHACFMEJPXHSYLH-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.70
Rot. Bonds1

About 3-cyclohexyloxatriazolidin-5-one

3-cyclohexyloxatriazolidin-5-one (PubChem CID 3844947) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-cyclohexyloxatriazolidin-5-one.

Molecular Properties

Compound Name3-cyclohexyloxatriazolidin-5-one
PubChem CID3844947
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name3-cyclohexyloxatriazolidin-5-one
SMILESO=C1NN(C2CCCCC2)NO1
InChIInChI=1S/C7H13N3O2/c11-7-8-10(9-12-7)6-4-2-1-3-5-6/h6,9H,1-5H2,(H,8,11)
InChIKeyHACFMEJPXHSYLH-UHFFFAOYSA-N
XLogP0.70
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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3-cyclohexyl-6-(methylamino)-1,3,5-triazinane-2,4-dione
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3,3a,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyridin-2-one
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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyloxatriazolidin-5-one?
The IUPAC name of 3-cyclohexyloxatriazolidin-5-one (CID 3844947) is 3-cyclohexyloxatriazolidin-5-one.
What is the SMILES notation for 3-cyclohexyloxatriazolidin-5-one?
The canonical SMILES for 3-cyclohexyloxatriazolidin-5-one is O=C1NN(C2CCCCC2)NO1.
What is the InChIKey of 3-cyclohexyloxatriazolidin-5-one?
The InChIKey is HACFMEJPXHSYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c11-7-8-10(9-12-7)6-4-2-1-3-5-6/h6,9H,1-5H2,(H,8,11).
What are the key properties of 3-cyclohexyloxatriazolidin-5-one?
3-cyclohexyloxatriazolidin-5-one has a molecular weight of 171.20 g/mol, XLogP of 0.70, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyloxatriazolidin-5-one is sourced from PubChem (CID 3844947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).