1-(3-ethyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl)ethanone

C11H18N4O — CID 146213847

IUPAC1-(3-ethyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl)ethanone
SMILESCCn1nnc2c1CCN(C(C)=O)CCC2
InChIInChI=1S/C11H18N4O/c1-3-15-11-6-8-14(9(2)16)7-4-5-10(11)12-13-15/h3-8H2,1-2H3
InChIKeyIYEVMXYLUVEKKI-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.64
Rot. Bonds1

About 1-(3-ethyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl)ethanone

1-(3-ethyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl)ethanone (PubChem CID 146213847) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-(3-ethyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl)ethanone.

Molecular Properties

Compound Name1-(3-ethyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl)ethanone
PubChem CID146213847
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC Name1-(3-ethyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl)ethanone
SMILESCCn1nnc2c1CCN(C(C)=O)CCC2
InChIInChI=1S/C11H18N4O/c1-3-15-11-6-8-14(9(2)16)7-4-5-10(11)12-13-15/h3-8H2,1-2H3
InChIKeyIYEVMXYLUVEKKI-UHFFFAOYSA-N
XLogP0.64
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3-ethyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl)ethanone 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 1-(3-ethyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl)ethanone?
The IUPAC name of 1-(3-ethyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl)ethanone (CID 146213847) is 1-(3-ethyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl)ethanone.
What is the SMILES notation for 1-(3-ethyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl)ethanone?
The canonical SMILES for 1-(3-ethyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl)ethanone is CCn1nnc2c1CCN(C(C)=O)CCC2.
What is the InChIKey of 1-(3-ethyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl)ethanone?
The InChIKey is IYEVMXYLUVEKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O/c1-3-15-11-6-8-14(9(2)16)7-4-5-10(11)12-13-15/h3-8H2,1-2H3.
What are the key properties of 1-(3-ethyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl)ethanone?
1-(3-ethyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl)ethanone has a molecular weight of 222.29 g/mol, XLogP of 0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl)ethanone is sourced from PubChem (CID 146213847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).