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

C16H27N5O2 — CID 95388306

IUPAC4-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCCn1c([C@@H]2CCCNC2)nn(CCC(=O)N2CCCC2)c1=O
InChIInChI=1S/C16H27N5O2/c1-2-20-15(13-6-5-8-17-12-13)18-21(16(20)23)11-7-14(22)19-9-3-4-10-19/h13,17H,2-12H2,1H3/t13-/m1/s1
InChIKeyNQECRLANIXBZQY-CYBMUJFWSA-N
MW321.43 g/mol
LogP0.54
Rot. Bonds5

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

4-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one (PubChem CID 95388306) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 4-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one
PubChem CID95388306
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name4-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCCn1c([C@@H]2CCCNC2)nn(CCC(=O)N2CCCC2)c1=O
InChIInChI=1S/C16H27N5O2/c1-2-20-15(13-6-5-8-17-12-13)18-21(16(20)23)11-7-14(22)19-9-3-4-10-19/h13,17H,2-12H2,1H3/t13-/m1/s1
InChIKeyNQECRLANIXBZQY-CYBMUJFWSA-N
XLogP0.54
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-5-[(3R)-piperidin-3-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-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one (CID 95388306) is 4-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one is CCn1c([C@@H]2CCCNC2)nn(CCC(=O)N2CCCC2)c1=O.
What is the InChIKey of 4-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one?
The InChIKey is NQECRLANIXBZQY-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-2-20-15(13-6-5-8-17-12-13)18-21(16(20)23)11-7-14(22)19-9-3-4-10-19/h13,17H,2-12H2,1H3/t13-/m1/s1.
What are the key properties of 4-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one?
4-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one has a molecular weight of 321.43 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 95388306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).