2-(1,4-dioxan-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one

C15H26N4O3 — CID 50961232

IUPAC2-(1,4-dioxan-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCNCC2)nn(CC2COCCO2)c1=O
InChIInChI=1S/C15H26N4O3/c1-2-18-14(9-12-3-5-16-6-4-12)17-19(15(18)20)10-13-11-21-7-8-22-13/h12-13,16H,2-11H2,1H3
InChIKeyCHXNKDKTFFKTBA-UHFFFAOYSA-N
MW310.40 g/mol
LogP0.02
Rot. Bonds5

About 2-(1,4-dioxan-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one

2-(1,4-dioxan-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one (PubChem CID 50961232) has the molecular formula C15H26N4O3 and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(1,4-dioxan-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
PubChem CID50961232
Molecular FormulaC15H26N4O3
Molecular Weight310.40 g/mol
Exact Mass310.20
IUPAC Name2-(1,4-dioxan-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCNCC2)nn(CC2COCCO2)c1=O
InChIInChI=1S/C15H26N4O3/c1-2-18-14(9-12-3-5-16-6-4-12)17-19(15(18)20)10-13-11-21-7-8-22-13/h12-13,16H,2-11H2,1H3
InChIKeyCHXNKDKTFFKTBA-UHFFFAOYSA-N
XLogP0.02
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(1,4-dioxan-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-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 2-(1,4-dioxan-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-(1,4-dioxan-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one (CID 50961232) is 2-(1,4-dioxan-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(1,4-dioxan-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-(1,4-dioxan-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one is CCn1c(CC2CCNCC2)nn(CC2COCCO2)c1=O.
What is the InChIKey of 2-(1,4-dioxan-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The InChIKey is CHXNKDKTFFKTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3/c1-2-18-14(9-12-3-5-16-6-4-12)17-19(15(18)20)10-13-11-21-7-8-22-13/h12-13,16H,2-11H2,1H3.
What are the key properties of 2-(1,4-dioxan-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
2-(1,4-dioxan-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one has a molecular weight of 310.40 g/mol, XLogP of 0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 50961232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).