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

C20H28N4O2 — CID 90541237

IUPAC2-methyl-5-[1-(3-phenylpropanoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(C2CCCN(C(=O)CCc3ccccc3)C2)nn(C)c1=O
InChIInChI=1S/C20H28N4O2/c1-15(2)24-19(21-22(3)20(24)26)17-10-7-13-23(14-17)18(25)12-11-16-8-5-4-6-9-16/h4-6,8-9,15,17H,7,10-14H2,1-3H3
InChIKeyFZVJVTKAJOSPEA-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.50
Rot. Bonds5

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

2-methyl-5-[1-(3-phenylpropanoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 90541237) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-methyl-5-[1-(3-phenylpropanoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-5-[1-(3-phenylpropanoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID90541237
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name2-methyl-5-[1-(3-phenylpropanoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(C2CCCN(C(=O)CCc3ccccc3)C2)nn(C)c1=O
InChIInChI=1S/C20H28N4O2/c1-15(2)24-19(21-22(3)20(24)26)17-10-7-13-23(14-17)18(25)12-11-16-8-5-4-6-9-16/h4-6,8-9,15,17H,7,10-14H2,1-3H3
InChIKeyFZVJVTKAJOSPEA-UHFFFAOYSA-N
XLogP2.50
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-(3-phenylpropanoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-5-[1-(3-phenylpropanoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one (CID 90541237) is 2-methyl-5-[1-(3-phenylpropanoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-5-[1-(3-phenylpropanoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-5-[1-(3-phenylpropanoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one is CC(C)n1c(C2CCCN(C(=O)CCc3ccccc3)C2)nn(C)c1=O.
What is the InChIKey of 2-methyl-5-[1-(3-phenylpropanoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is FZVJVTKAJOSPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-15(2)24-19(21-22(3)20(24)26)17-10-7-13-23(14-17)18(25)12-11-16-8-5-4-6-9-16/h4-6,8-9,15,17H,7,10-14H2,1-3H3.
What are the key properties of 2-methyl-5-[1-(3-phenylpropanoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one?
2-methyl-5-[1-(3-phenylpropanoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 356.47 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-(3-phenylpropanoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 90541237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).