4-benzyl-2-(2-ethoxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one

C18H26N4O2 — CID 56712424

IUPAC4-benzyl-2-(2-ethoxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one
SMILESCCOCCn1nc(C2CCNCC2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C18H26N4O2/c1-2-24-13-12-22-18(23)21(14-15-6-4-3-5-7-15)17(20-22)16-8-10-19-11-9-16/h3-7,16,19H,2,8-14H2,1H3
InChIKeyMUKXXYMFPSFBKI-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.60
Rot. Bonds7

About 4-benzyl-2-(2-ethoxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one

4-benzyl-2-(2-ethoxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one (PubChem CID 56712424) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 4-benzyl-2-(2-ethoxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-benzyl-2-(2-ethoxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one
PubChem CID56712424
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name4-benzyl-2-(2-ethoxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one
SMILESCCOCCn1nc(C2CCNCC2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C18H26N4O2/c1-2-24-13-12-22-18(23)21(14-15-6-4-3-5-7-15)17(20-22)16-8-10-19-11-9-16/h3-7,16,19H,2,8-14H2,1H3
InChIKeyMUKXXYMFPSFBKI-UHFFFAOYSA-N
XLogP1.60
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-benzyl-2-(2-ethoxyethyl)-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

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-(2-ethoxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one?
The IUPAC name of 4-benzyl-2-(2-ethoxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one (CID 56712424) is 4-benzyl-2-(2-ethoxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-benzyl-2-(2-ethoxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one?
The canonical SMILES for 4-benzyl-2-(2-ethoxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one is CCOCCn1nc(C2CCNCC2)n(Cc2ccccc2)c1=O.
What is the InChIKey of 4-benzyl-2-(2-ethoxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one?
The InChIKey is MUKXXYMFPSFBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-2-24-13-12-22-18(23)21(14-15-6-4-3-5-7-15)17(20-22)16-8-10-19-11-9-16/h3-7,16,19H,2,8-14H2,1H3.
What are the key properties of 4-benzyl-2-(2-ethoxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one?
4-benzyl-2-(2-ethoxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one has a molecular weight of 330.43 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(2-ethoxyethyl)-5-piperidin-4-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 56712424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).