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

C13H21N7O — CID 50952670

IUPAC4-ethyl-5-piperidin-4-yl-2-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCNCC2)nn(CCn2cncn2)c1=O
InChIInChI=1S/C13H21N7O/c1-2-19-12(11-3-5-14-6-4-11)17-20(13(19)21)8-7-18-10-15-9-16-18/h9-11,14H,2-8H2,1H3
InChIKeyHTSKFKDEYGLCPP-UHFFFAOYSA-N
MW291.36 g/mol
LogP-0.18
Rot. Bonds5

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

4-ethyl-5-piperidin-4-yl-2-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazol-3-one (PubChem CID 50952670) has the molecular formula C13H21N7O and a molecular weight of 291.36 g/mol. Its IUPAC name is 4-ethyl-5-piperidin-4-yl-2-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-5-piperidin-4-yl-2-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazol-3-one
PubChem CID50952670
Molecular FormulaC13H21N7O
Molecular Weight291.36 g/mol
Exact Mass291.18
IUPAC Name4-ethyl-5-piperidin-4-yl-2-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCNCC2)nn(CCn2cncn2)c1=O
InChIInChI=1S/C13H21N7O/c1-2-19-12(11-3-5-14-6-4-11)17-20(13(19)21)8-7-18-10-15-9-16-18/h9-11,14H,2-8H2,1H3
InChIKeyHTSKFKDEYGLCPP-UHFFFAOYSA-N
XLogP-0.18
TPSA82.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-ethyl-5-piperidin-4-yl-2-[2-(1,2,4-triazol-1-yl)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

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-piperidin-4-yl-2-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-5-piperidin-4-yl-2-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazol-3-one (CID 50952670) is 4-ethyl-5-piperidin-4-yl-2-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-5-piperidin-4-yl-2-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-5-piperidin-4-yl-2-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazol-3-one is CCn1c(C2CCNCC2)nn(CCn2cncn2)c1=O.
What is the InChIKey of 4-ethyl-5-piperidin-4-yl-2-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazol-3-one?
The InChIKey is HTSKFKDEYGLCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N7O/c1-2-19-12(11-3-5-14-6-4-11)17-20(13(19)21)8-7-18-10-15-9-16-18/h9-11,14H,2-8H2,1H3.
What are the key properties of 4-ethyl-5-piperidin-4-yl-2-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazol-3-one?
4-ethyl-5-piperidin-4-yl-2-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazol-3-one has a molecular weight of 291.36 g/mol, XLogP of -0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-piperidin-4-yl-2-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 50952670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).