2-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C15H21N5O2 — CID 53498120

IUPAC2-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCC(=O)N1CCCN(CCn2nc3ccccn3c2=O)CC1
InChIInChI=1S/C15H21N5O2/c1-13(21)18-7-4-6-17(9-11-18)10-12-20-15(22)19-8-3-2-5-14(19)16-20/h2-3,5,8H,4,6-7,9-12H2,1H3
InChIKeyZYYVQWSWRCUKBS-UHFFFAOYSA-N
MW303.37 g/mol
LogP0.05
Rot. Bonds3

About 2-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 53498120) has the molecular formula C15H21N5O2 and a molecular weight of 303.37 g/mol. Its IUPAC name is 2-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID53498120
Molecular FormulaC15H21N5O2
Molecular Weight303.37 g/mol
Exact Mass303.17
IUPAC Name2-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCC(=O)N1CCCN(CCn2nc3ccccn3c2=O)CC1
InChIInChI=1S/C15H21N5O2/c1-13(21)18-7-4-6-17(9-11-18)10-12-20-15(22)19-8-3-2-5-14(19)16-20/h2-3,5,8H,4,6-7,9-12H2,1H3
InChIKeyZYYVQWSWRCUKBS-UHFFFAOYSA-N
XLogP0.05
TPSA62.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-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-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 53498120) is 2-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is CC(=O)N1CCCN(CCn2nc3ccccn3c2=O)CC1.
What is the InChIKey of 2-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is ZYYVQWSWRCUKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2/c1-13(21)18-7-4-6-17(9-11-18)10-12-20-15(22)19-8-3-2-5-14(19)16-20/h2-3,5,8H,4,6-7,9-12H2,1H3.
What are the key properties of 2-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 303.37 g/mol, XLogP of 0.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 53498120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).