3-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carbonyl]benzonitrile

C20H25N5O3 — CID 71793167

IUPAC3-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carbonyl]benzonitrile
SMILESCCn1c(C2CCN(C(=O)c3cccc(C#N)c3)CC2)nn(CCOC)c1=O
InChIInChI=1S/C20H25N5O3/c1-3-24-18(22-25(20(24)27)11-12-28-2)16-7-9-23(10-8-16)19(26)17-6-4-5-15(13-17)14-21/h4-6,13,16H,3,7-12H2,1-2H3
InChIKeyJGPCXPBYIYHMAE-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.60
Rot. Bonds6

About 3-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carbonyl]benzonitrile

3-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carbonyl]benzonitrile (PubChem CID 71793167) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carbonyl]benzonitrile
PubChem CID71793167
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name3-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carbonyl]benzonitrile
SMILESCCn1c(C2CCN(C(=O)c3cccc(C#N)c3)CC2)nn(CCOC)c1=O
InChIInChI=1S/C20H25N5O3/c1-3-24-18(22-25(20(24)27)11-12-28-2)16-7-9-23(10-8-16)19(26)17-6-4-5-15(13-17)14-21/h4-6,13,16H,3,7-12H2,1-2H3
InChIKeyJGPCXPBYIYHMAE-UHFFFAOYSA-N
XLogP1.60
TPSA93.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carbonyl]benzonitrile 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-ethyl-5-[1-[5-(furan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115091
4-ethyl-2-(2-methoxyethyl)-5-[1-(3-phenylsulfanylpropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 71793165
4-ethyl-2-(2-methoxyethyl)-5-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115095
4-ethyl-2-(2-methoxyethyl)-5-[1-(2-pyrazol-1-ylacetyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115281
4-ethyl-2-(2-methoxyethyl)-5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 72717136
4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(2-methoxyethyl)piperidine-1-carboxamide
CID 121115335
4-ethyl-2-(2-methoxyethyl)-5-[1-(2-phenoxypropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115193
5-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]-4-ethyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115238
4-ethyl-2-(2-methoxyethyl)-5-[1-(4-propylthiadiazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115273
N-(3,4-dichlorophenyl)-4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 121115307
4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(4-nitrophenyl)acetyl]piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115211
4-ethyl-5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121118123

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carbonyl]benzonitrile (CID 71793167) is 3-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carbonyl]benzonitrile is CCn1c(C2CCN(C(=O)c3cccc(C#N)c3)CC2)nn(CCOC)c1=O.
What is the InChIKey of 3-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carbonyl]benzonitrile?
The InChIKey is JGPCXPBYIYHMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-3-24-18(22-25(20(24)27)11-12-28-2)16-7-9-23(10-8-16)19(26)17-6-4-5-15(13-17)14-21/h4-6,13,16H,3,7-12H2,1-2H3.
What are the key properties of 3-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carbonyl]benzonitrile?
3-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carbonyl]benzonitrile has a molecular weight of 383.45 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 71793167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).