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

C10H13N3O — CID 2731669

IUPAC5,5-dimethyl-2-phenyl-1,2,4-triazolidin-3-one
SMILESCC1(C)NC(=O)N(c2ccccc2)N1
InChIInChI=1S/C10H13N3O/c1-10(2)11-9(14)13(12-10)8-6-4-3-5-7-8/h3-7,12H,1-2H3,(H,11,14)
InChIKeyXJXPBRAVNRXHHS-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.46
Rot. Bonds1

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

5,5-dimethyl-2-phenyl-1,2,4-triazolidin-3-one (PubChem CID 2731669) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is 5,5-dimethyl-2-phenyl-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name5,5-dimethyl-2-phenyl-1,2,4-triazolidin-3-one
PubChem CID2731669
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name5,5-dimethyl-2-phenyl-1,2,4-triazolidin-3-one
SMILESCC1(C)NC(=O)N(c2ccccc2)N1
InChIInChI=1S/C10H13N3O/c1-10(2)11-9(14)13(12-10)8-6-4-3-5-7-8/h3-7,12H,1-2H3,(H,11,14)
InChIKeyXJXPBRAVNRXHHS-UHFFFAOYSA-N
XLogP1.46
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-phenyl-1,2,4-triazolidin-3-one?
The IUPAC name of 5,5-dimethyl-2-phenyl-1,2,4-triazolidin-3-one (CID 2731669) is 5,5-dimethyl-2-phenyl-1,2,4-triazolidin-3-one.
What is the SMILES notation for 5,5-dimethyl-2-phenyl-1,2,4-triazolidin-3-one?
The canonical SMILES for 5,5-dimethyl-2-phenyl-1,2,4-triazolidin-3-one is CC1(C)NC(=O)N(c2ccccc2)N1.
What is the InChIKey of 5,5-dimethyl-2-phenyl-1,2,4-triazolidin-3-one?
The InChIKey is XJXPBRAVNRXHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O/c1-10(2)11-9(14)13(12-10)8-6-4-3-5-7-8/h3-7,12H,1-2H3,(H,11,14).
What are the key properties of 5,5-dimethyl-2-phenyl-1,2,4-triazolidin-3-one?
5,5-dimethyl-2-phenyl-1,2,4-triazolidin-3-one has a molecular weight of 191.23 g/mol, XLogP of 1.46, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-phenyl-1,2,4-triazolidin-3-one is sourced from PubChem (CID 2731669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).