5-heptyl-5-methyl-2-phenyl-1,2,4-triazolidin-3-one

C16H25N3O — CID 2852643

IUPAC5-heptyl-5-methyl-2-phenyl-1,2,4-triazolidin-3-one
SMILESCCCCCCCC1(C)NC(=O)N(c2ccccc2)N1
InChIInChI=1S/C16H25N3O/c1-3-4-5-6-10-13-16(2)17-15(20)19(18-16)14-11-8-7-9-12-14/h7-9,11-12,18H,3-6,10,13H2,1-2H3,(H,17,20)
InChIKeyILIBYIMPJMMEDV-UHFFFAOYSA-N
MW275.40 g/mol
LogP3.80
Rot. Bonds7

About 5-heptyl-5-methyl-2-phenyl-1,2,4-triazolidin-3-one

5-heptyl-5-methyl-2-phenyl-1,2,4-triazolidin-3-one (PubChem CID 2852643) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 5-heptyl-5-methyl-2-phenyl-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name5-heptyl-5-methyl-2-phenyl-1,2,4-triazolidin-3-one
PubChem CID2852643
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name5-heptyl-5-methyl-2-phenyl-1,2,4-triazolidin-3-one
SMILESCCCCCCCC1(C)NC(=O)N(c2ccccc2)N1
InChIInChI=1S/C16H25N3O/c1-3-4-5-6-10-13-16(2)17-15(20)19(18-16)14-11-8-7-9-12-14/h7-9,11-12,18H,3-6,10,13H2,1-2H3,(H,17,20)
InChIKeyILIBYIMPJMMEDV-UHFFFAOYSA-N
XLogP3.80
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-heptyl-5-methyl-2-phenyl-1,2,4-triazolidin-3-one?
The IUPAC name of 5-heptyl-5-methyl-2-phenyl-1,2,4-triazolidin-3-one (CID 2852643) is 5-heptyl-5-methyl-2-phenyl-1,2,4-triazolidin-3-one.
What is the SMILES notation for 5-heptyl-5-methyl-2-phenyl-1,2,4-triazolidin-3-one?
The canonical SMILES for 5-heptyl-5-methyl-2-phenyl-1,2,4-triazolidin-3-one is CCCCCCCC1(C)NC(=O)N(c2ccccc2)N1.
What is the InChIKey of 5-heptyl-5-methyl-2-phenyl-1,2,4-triazolidin-3-one?
The InChIKey is ILIBYIMPJMMEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-3-4-5-6-10-13-16(2)17-15(20)19(18-16)14-11-8-7-9-12-14/h7-9,11-12,18H,3-6,10,13H2,1-2H3,(H,17,20).
What are the key properties of 5-heptyl-5-methyl-2-phenyl-1,2,4-triazolidin-3-one?
5-heptyl-5-methyl-2-phenyl-1,2,4-triazolidin-3-one has a molecular weight of 275.40 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-5-methyl-2-phenyl-1,2,4-triazolidin-3-one is sourced from PubChem (CID 2852643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).