2-benzyl-5-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one

C23H24F2N4O2 — CID 121115530

IUPAC2-benzyl-5-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)c3ccc(F)cc3F)CC2)nn(Cc2ccccc2)c1=O
InChIInChI=1S/C23H24F2N4O2/c1-2-28-21(26-29(23(28)31)15-16-6-4-3-5-7-16)17-10-12-27(13-11-17)22(30)19-9-8-18(24)14-20(19)25/h3-9,14,17H,2,10-13,15H2,1H3
InChIKeyUFSWREWZLFYPBN-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.41
Rot. Bonds5

About 2-benzyl-5-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one

2-benzyl-5-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one (PubChem CID 121115530) has the molecular formula C23H24F2N4O2 and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-benzyl-5-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-benzyl-5-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
PubChem CID121115530
Molecular FormulaC23H24F2N4O2
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name2-benzyl-5-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)c3ccc(F)cc3F)CC2)nn(Cc2ccccc2)c1=O
InChIInChI=1S/C23H24F2N4O2/c1-2-28-21(26-29(23(28)31)15-16-6-4-3-5-7-16)17-10-12-27(13-11-17)22(30)19-9-8-18(24)14-20(19)25/h3-9,14,17H,2,10-13,15H2,1H3
InChIKeyUFSWREWZLFYPBN-UHFFFAOYSA-N
XLogP3.41
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-benzyl-5-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-4-ethyl-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

Related Compounds

2-benzyl-4-ethyl-5-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115552
2-benzyl-4-ethyl-5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115527
2-benzyl-4-ethyl-5-[1-(2-nitrobenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115451
2-benzyl-4-ethyl-5-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115512
2-benzyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121115397
4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)-N-propan-2-ylpiperidine-1-carboxamide
CID 121115636
2-[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 121115542
2-benzyl-4-ethyl-5-[1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-1,2,4-triazol-3-one
CID 121117528
4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 121115632
2-benzyl-5-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121118259
2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile
CID 121118245
4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)-N-(naphthalen-1-ylmethyl)piperidine-1-carboxamide
CID 121115629

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one?
The IUPAC name of 2-benzyl-5-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one (CID 121115530) is 2-benzyl-5-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-benzyl-5-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-benzyl-5-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one is CCn1c(C2CCN(C(=O)c3ccc(F)cc3F)CC2)nn(Cc2ccccc2)c1=O.
What is the InChIKey of 2-benzyl-5-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one?
The InChIKey is UFSWREWZLFYPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O2/c1-2-28-21(26-29(23(28)31)15-16-6-4-3-5-7-16)17-10-12-27(13-11-17)22(30)19-9-8-18(24)14-20(19)25/h3-9,14,17H,2,10-13,15H2,1H3.
What are the key properties of 2-benzyl-5-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one?
2-benzyl-5-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one has a molecular weight of 426.47 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 121115530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).