5-methyl-5-(3-methylbut-3-enyl)-2-phenyl-1,2,4-triazolidin-3-one

C14H19N3O — CID 2731672

IUPAC5-methyl-5-(3-methylbut-3-enyl)-2-phenyl-1,2,4-triazolidin-3-one
SMILESC=C(C)CCC1(C)NC(=O)N(c2ccccc2)N1
InChIInChI=1S/C14H19N3O/c1-11(2)9-10-14(3)15-13(18)17(16-14)12-7-5-4-6-8-12/h4-8,16H,1,9-10H2,2-3H3,(H,15,18)
InChIKeyOHNILIDMLZKLFE-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.79
Rot. Bonds4

About 5-methyl-5-(3-methylbut-3-enyl)-2-phenyl-1,2,4-triazolidin-3-one

5-methyl-5-(3-methylbut-3-enyl)-2-phenyl-1,2,4-triazolidin-3-one (PubChem CID 2731672) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 5-methyl-5-(3-methylbut-3-enyl)-2-phenyl-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name5-methyl-5-(3-methylbut-3-enyl)-2-phenyl-1,2,4-triazolidin-3-one
PubChem CID2731672
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name5-methyl-5-(3-methylbut-3-enyl)-2-phenyl-1,2,4-triazolidin-3-one
SMILESC=C(C)CCC1(C)NC(=O)N(c2ccccc2)N1
InChIInChI=1S/C14H19N3O/c1-11(2)9-10-14(3)15-13(18)17(16-14)12-7-5-4-6-8-12/h4-8,16H,1,9-10H2,2-3H3,(H,15,18)
InChIKeyOHNILIDMLZKLFE-UHFFFAOYSA-N
XLogP2.79
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-methyl-5-(3-methylbut-3-enyl)-2-phenyl-1,2,4-triazolidin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-(3-methylbut-3-enyl)-2-phenyl-1,2,4-triazolidin-3-one?
The IUPAC name of 5-methyl-5-(3-methylbut-3-enyl)-2-phenyl-1,2,4-triazolidin-3-one (CID 2731672) is 5-methyl-5-(3-methylbut-3-enyl)-2-phenyl-1,2,4-triazolidin-3-one.
What is the SMILES notation for 5-methyl-5-(3-methylbut-3-enyl)-2-phenyl-1,2,4-triazolidin-3-one?
The canonical SMILES for 5-methyl-5-(3-methylbut-3-enyl)-2-phenyl-1,2,4-triazolidin-3-one is C=C(C)CCC1(C)NC(=O)N(c2ccccc2)N1.
What is the InChIKey of 5-methyl-5-(3-methylbut-3-enyl)-2-phenyl-1,2,4-triazolidin-3-one?
The InChIKey is OHNILIDMLZKLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-11(2)9-10-14(3)15-13(18)17(16-14)12-7-5-4-6-8-12/h4-8,16H,1,9-10H2,2-3H3,(H,15,18).
What are the key properties of 5-methyl-5-(3-methylbut-3-enyl)-2-phenyl-1,2,4-triazolidin-3-one?
5-methyl-5-(3-methylbut-3-enyl)-2-phenyl-1,2,4-triazolidin-3-one has a molecular weight of 245.33 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-(3-methylbut-3-enyl)-2-phenyl-1,2,4-triazolidin-3-one is sourced from PubChem (CID 2731672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).