3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-3-prop-2-enylcyclobutan-1-one

C15H21N3O — CID 142840495

IUPAC3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-3-prop-2-enylcyclobutan-1-one
SMILESC=CCC1(c2nnc3n2CCCCCC3)CC(=O)C1
InChIInChI=1S/C15H21N3O/c1-2-8-15(10-12(19)11-15)14-17-16-13-7-5-3-4-6-9-18(13)14/h2H,1,3-11H2
InChIKeyBFPDDKIIOXXYPB-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.57
Rot. Bonds3

About 3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-3-prop-2-enylcyclobutan-1-one

3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-3-prop-2-enylcyclobutan-1-one (PubChem CID 142840495) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-3-prop-2-enylcyclobutan-1-one.

Molecular Properties

Compound Name3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-3-prop-2-enylcyclobutan-1-one
PubChem CID142840495
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-3-prop-2-enylcyclobutan-1-one
SMILESC=CCC1(c2nnc3n2CCCCCC3)CC(=O)C1
InChIInChI=1S/C15H21N3O/c1-2-8-15(10-12(19)11-15)14-17-16-13-7-5-3-4-6-9-18(13)14/h2H,1,3-11H2
InChIKeyBFPDDKIIOXXYPB-UHFFFAOYSA-N
XLogP2.57
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-3-prop-2-enylcyclobutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-Chlorocyclohepta-2,4,6-trien-1-yl)-3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclobutan-1-one;ethane
CID 142840408
acetylene;(E)-1-chloroprop-1-ene;3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-3-prop-2-enylcyclobutan-1-one
CID 142840494
3-[(2Z,4E)-4-chlorohexa-2,4-dienyl]-3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclobutan-1-one
CID 142840584
(E)-but-2-ene;3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-3-prop-2-enylcyclobutan-1-one
CID 142840603
3-(4-Chlorocyclohepta-2,4,6-trien-1-yl)-3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclobutan-1-one
CID 142840409
3-(3-Methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 142840605

Frequently Asked Questions

What is the IUPAC name of 3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-3-prop-2-enylcyclobutan-1-one?
The IUPAC name of 3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-3-prop-2-enylcyclobutan-1-one (CID 142840495) is 3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-3-prop-2-enylcyclobutan-1-one.
What is the SMILES notation for 3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-3-prop-2-enylcyclobutan-1-one?
The canonical SMILES for 3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-3-prop-2-enylcyclobutan-1-one is C=CCC1(c2nnc3n2CCCCCC3)CC(=O)C1.
What is the InChIKey of 3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-3-prop-2-enylcyclobutan-1-one?
The InChIKey is BFPDDKIIOXXYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-2-8-15(10-12(19)11-15)14-17-16-13-7-5-3-4-6-9-18(13)14/h2H,1,3-11H2.
What are the key properties of 3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-3-prop-2-enylcyclobutan-1-one?
3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-3-prop-2-enylcyclobutan-1-one has a molecular weight of 259.35 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-3-prop-2-enylcyclobutan-1-one is sourced from PubChem (CID 142840495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).