3-(3-methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine

C16H23N3 — CID 142840605

IUPAC3-(3-methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESC=CCC1(c2nnc3n2CCCCCC3)CC(=C)C1
InChIInChI=1S/C16H23N3/c1-3-9-16(11-13(2)12-16)15-18-17-14-8-6-4-5-7-10-19(14)15/h3H,1-2,4-12H2
InChIKeyWZXQUVSCEXPBPK-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.56
Rot. Bonds3

About 3-(3-methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine

3-(3-methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (PubChem CID 142840605) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 3-(3-methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.

Molecular Properties

Compound Name3-(3-methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
PubChem CID142840605
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name3-(3-methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESC=CCC1(c2nnc3n2CCCCCC3)CC(=C)C1
InChIInChI=1S/C16H23N3/c1-3-9-16(11-13(2)12-16)15-18-17-14-8-6-4-5-7-10-19(14)15/h3H,1-2,4-12H2
InChIKeyWZXQUVSCEXPBPK-UHFFFAOYSA-N
XLogP3.56
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine 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-[3,3-difluoro-1-[(1E,3Z,7Z)-4-methylcycloocta-1,3,7-trien-1-yl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 142840593
3-[1-(3,4-Difluorocyclohexa-1,5-dien-1-yl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 149583058
[4-Ethyl-4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)cyclohexen-1-yl]phosphane
CID 70858492
(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
(E)-2-chloropent-2-ene;3-(3-methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 142840604
3-[1-(4-Chlorocyclohexa-1,5-dien-1-yl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 142840617
3-(1-cyclohepta-1,3,6-trien-1-ylcyclobutyl)-5-[(E)-3,4-diethylhex-4-en-3-yl]-4-methyl-1,2,4-triazole;ethane;ethene;prop-1-ene
CID 143046816
3-(1-Cyclohexa-1,5-dien-1-yl-3-methylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 164164503
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
3-(1-cyclohepta-1,3,6-trien-1-ylcyclobutyl)-5-[(E)-3,4-diethylhex-4-en-3-yl]-4-methyl-1,2,4-triazole
CID 143046817

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The IUPAC name of 3-(3-methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (CID 142840605) is 3-(3-methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.
What is the SMILES notation for 3-(3-methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The canonical SMILES for 3-(3-methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is C=CCC1(c2nnc3n2CCCCCC3)CC(=C)C1.
What is the InChIKey of 3-(3-methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The InChIKey is WZXQUVSCEXPBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-3-9-16(11-13(2)12-16)15-18-17-14-8-6-4-5-7-10-19(14)15/h3H,1-2,4-12H2.
What are the key properties of 3-(3-methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
3-(3-methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine has a molecular weight of 257.38 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylidene-1-prop-2-enylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is sourced from PubChem (CID 142840605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).