5,5-diethyl-2-phenyl-1,2,4-triazolidin-3-one

C12H17N3O — CID 14708555

IUPAC5,5-diethyl-2-phenyl-1,2,4-triazolidin-3-one
SMILESCCC1(CC)NC(=O)N(c2ccccc2)N1
InChIInChI=1S/C12H17N3O/c1-3-12(4-2)13-11(16)15(14-12)10-8-6-5-7-9-10/h5-9,14H,3-4H2,1-2H3,(H,13,16)
InChIKeyVKBZLWXNYSFLIE-UHFFFAOYSA-N
MW219.29 g/mol
LogP2.24
Rot. Bonds3

About 5,5-diethyl-2-phenyl-1,2,4-triazolidin-3-one

5,5-diethyl-2-phenyl-1,2,4-triazolidin-3-one (PubChem CID 14708555) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 5,5-diethyl-2-phenyl-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name5,5-diethyl-2-phenyl-1,2,4-triazolidin-3-one
PubChem CID14708555
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name5,5-diethyl-2-phenyl-1,2,4-triazolidin-3-one
SMILESCCC1(CC)NC(=O)N(c2ccccc2)N1
InChIInChI=1S/C12H17N3O/c1-3-12(4-2)13-11(16)15(14-12)10-8-6-5-7-9-10/h5-9,14H,3-4H2,1-2H3,(H,13,16)
InChIKeyVKBZLWXNYSFLIE-UHFFFAOYSA-N
XLogP2.24
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5-diethyl-2-phenyl-1,2,4-triazolidin-3-one?
The IUPAC name of 5,5-diethyl-2-phenyl-1,2,4-triazolidin-3-one (CID 14708555) is 5,5-diethyl-2-phenyl-1,2,4-triazolidin-3-one.
What is the SMILES notation for 5,5-diethyl-2-phenyl-1,2,4-triazolidin-3-one?
The canonical SMILES for 5,5-diethyl-2-phenyl-1,2,4-triazolidin-3-one is CCC1(CC)NC(=O)N(c2ccccc2)N1.
What is the InChIKey of 5,5-diethyl-2-phenyl-1,2,4-triazolidin-3-one?
The InChIKey is VKBZLWXNYSFLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-3-12(4-2)13-11(16)15(14-12)10-8-6-5-7-9-10/h5-9,14H,3-4H2,1-2H3,(H,13,16).
What are the key properties of 5,5-diethyl-2-phenyl-1,2,4-triazolidin-3-one?
5,5-diethyl-2-phenyl-1,2,4-triazolidin-3-one has a molecular weight of 219.29 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethyl-2-phenyl-1,2,4-triazolidin-3-one is sourced from PubChem (CID 14708555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).