4-benzyl-2-[[(3R)-1-ethylpyrrolidin-3-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one

C21H31N5O — CID 95211659

IUPAC4-benzyl-2-[[(3R)-1-ethylpyrrolidin-3-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one
SMILESCCN1CC[C@@H](Cn2nc(C3CCNCC3)n(Cc3ccccc3)c2=O)C1
InChIInChI=1S/C21H31N5O/c1-2-24-13-10-18(14-24)16-26-21(27)25(15-17-6-4-3-5-7-17)20(23-26)19-8-11-22-12-9-19/h3-7,18-19,22H,2,8-16H2,1H3/t18-/m1/s1
InChIKeyZKIPONGDXNOYLJ-GOSISDBHSA-N
MW369.51 g/mol
LogP1.90
Rot. Bonds6

About 4-benzyl-2-[[(3R)-1-ethylpyrrolidin-3-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one

4-benzyl-2-[[(3R)-1-ethylpyrrolidin-3-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one (PubChem CID 95211659) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 4-benzyl-2-[[(3R)-1-ethylpyrrolidin-3-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-benzyl-2-[[(3R)-1-ethylpyrrolidin-3-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one
PubChem CID95211659
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name4-benzyl-2-[[(3R)-1-ethylpyrrolidin-3-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one
SMILESCCN1CC[C@@H](Cn2nc(C3CCNCC3)n(Cc3ccccc3)c2=O)C1
InChIInChI=1S/C21H31N5O/c1-2-24-13-10-18(14-24)16-26-21(27)25(15-17-6-4-3-5-7-17)20(23-26)19-8-11-22-12-9-19/h3-7,18-19,22H,2,8-16H2,1H3/t18-/m1/s1
InChIKeyZKIPONGDXNOYLJ-GOSISDBHSA-N
XLogP1.90
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-benzyl-2-[[(3R)-1-ethylpyrrolidin-3-yl]methyl]-5-piperidin-4-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

Related Compounds

4-benzyl-2-(2-ethoxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one;dihydrochloride
CID 154888603
4-benzyl-2-[[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one
CID 95203199
4-benzyl-5-piperidin-4-yl-2-(2-pyrrol-1-ylethyl)-1,2,4-triazol-3-one;hydrochloride
CID 154888489
2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetonitrile
CID 121118245
2-benzyl-5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121118255
2-benzyl-5-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121118259
methyl (2S)-2-(4-benzyl-5-oxo-3-piperidin-4-yl-1,2,4-triazol-1-yl)butanoate
CID 95230691
4-ethyl-5-piperidin-4-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one;hydrochloride
CID 154889711
2-benzyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121115397
2-benzyl-5-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121117527
N-(4-acetamidophenyl)-2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
CID 121118332
2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(4-cyanophenyl)acetamide
CID 121118302

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[[(3R)-1-ethylpyrrolidin-3-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one?
The IUPAC name of 4-benzyl-2-[[(3R)-1-ethylpyrrolidin-3-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one (CID 95211659) is 4-benzyl-2-[[(3R)-1-ethylpyrrolidin-3-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-benzyl-2-[[(3R)-1-ethylpyrrolidin-3-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one?
The canonical SMILES for 4-benzyl-2-[[(3R)-1-ethylpyrrolidin-3-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one is CCN1CC[C@@H](Cn2nc(C3CCNCC3)n(Cc3ccccc3)c2=O)C1.
What is the InChIKey of 4-benzyl-2-[[(3R)-1-ethylpyrrolidin-3-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one?
The InChIKey is ZKIPONGDXNOYLJ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H31N5O/c1-2-24-13-10-18(14-24)16-26-21(27)25(15-17-6-4-3-5-7-17)20(23-26)19-8-11-22-12-9-19/h3-7,18-19,22H,2,8-16H2,1H3/t18-/m1/s1.
What are the key properties of 4-benzyl-2-[[(3R)-1-ethylpyrrolidin-3-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one?
4-benzyl-2-[[(3R)-1-ethylpyrrolidin-3-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one has a molecular weight of 369.51 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[[(3R)-1-ethylpyrrolidin-3-yl]methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 95211659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).