5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one

C16H28N4O2 — CID 90541134

IUPAC5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(C2CCCN(C(=O)C(C)(C)C)C2)nn(C)c1=O
InChIInChI=1S/C16H28N4O2/c1-11(2)20-13(17-18(6)15(20)22)12-8-7-9-19(10-12)14(21)16(3,4)5/h11-12H,7-10H2,1-6H3
InChIKeyDOEJTNDAHSTBNT-UHFFFAOYSA-N
MW308.43 g/mol
LogP1.91
Rot. Bonds2

About 5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one

5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 90541134) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID90541134
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(C2CCCN(C(=O)C(C)(C)C)C2)nn(C)c1=O
InChIInChI=1S/C16H28N4O2/c1-11(2)20-13(17-18(6)15(20)22)12-8-7-9-19(10-12)14(21)16(3,4)5/h11-12H,7-10H2,1-6H3
InChIKeyDOEJTNDAHSTBNT-UHFFFAOYSA-N
XLogP1.91
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-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-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (CID 90541134) is 5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is CC(C)n1c(C2CCCN(C(=O)C(C)(C)C)C2)nn(C)c1=O.
What is the InChIKey of 5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is DOEJTNDAHSTBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-11(2)20-13(17-18(6)15(20)22)12-8-7-9-19(10-12)14(21)16(3,4)5/h11-12H,7-10H2,1-6H3.
What are the key properties of 5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 308.43 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 90541134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).