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

C19H25N3 — CID 10402262

IUPAC3-[1-(3-methylphenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESCc1cccc(C2(c3nnc4n3CCCCCC4)CCC2)c1
InChIInChI=1S/C19H25N3/c1-15-8-6-9-16(14-15)19(11-7-12-19)18-21-20-17-10-4-2-3-5-13-22(17)18/h6,8-9,14H,2-5,7,10-13H2,1H3
InChIKeyXSXASYVDBXMZSI-UHFFFAOYSA-N
MW295.43 g/mol
LogP4.17
Rot. Bonds2

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

3-[1-(3-methylphenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (PubChem CID 10402262) has the molecular formula C19H25N3 and a molecular weight of 295.43 g/mol. Its IUPAC name is 3-[1-(3-methylphenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.

Molecular Properties

Compound Name3-[1-(3-methylphenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
PubChem CID10402262
Molecular FormulaC19H25N3
Molecular Weight295.43 g/mol
Exact Mass295.20
IUPAC Name3-[1-(3-methylphenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESCc1cccc(C2(c3nnc4n3CCCCCC4)CCC2)c1
InChIInChI=1S/C19H25N3/c1-15-8-6-9-16(14-15)19(11-7-12-19)18-21-20-17-10-4-2-3-5-13-22(17)18/h6,8-9,14H,2-5,7,10-13H2,1H3
InChIKeyXSXASYVDBXMZSI-UHFFFAOYSA-N
XLogP4.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[1-(3-methylphenyl)cyclobutyl]-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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methylphenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The IUPAC name of 3-[1-(3-methylphenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (CID 10402262) is 3-[1-(3-methylphenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.
What is the SMILES notation for 3-[1-(3-methylphenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The canonical SMILES for 3-[1-(3-methylphenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is Cc1cccc(C2(c3nnc4n3CCCCCC4)CCC2)c1.
What is the InChIKey of 3-[1-(3-methylphenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The InChIKey is XSXASYVDBXMZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3/c1-15-8-6-9-16(14-15)19(11-7-12-19)18-21-20-17-10-4-2-3-5-13-22(17)18/h6,8-9,14H,2-5,7,10-13H2,1H3.
What are the key properties of 3-[1-(3-methylphenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
3-[1-(3-methylphenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine has a molecular weight of 295.43 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methylphenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is sourced from PubChem (CID 10402262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).