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

C19H25N3 — CID 10040176

IUPAC3-[1-(4-methylphenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESCc1ccc(C2(c3nnc4n3CCCCCC4)CCC2)cc1
InChIInChI=1S/C19H25N3/c1-15-8-10-16(11-9-15)19(12-6-13-19)18-21-20-17-7-4-2-3-5-14-22(17)18/h8-11H,2-7,12-14H2,1H3
InChIKeyDIPILFAQLQBGGN-UHFFFAOYSA-N
MW295.43 g/mol
LogP4.17
Rot. Bonds2

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

3-[1-(4-methylphenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (PubChem CID 10040176) has the molecular formula C19H25N3 and a molecular weight of 295.43 g/mol. Its IUPAC name is 3-[1-(4-methylphenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.

Molecular Properties

Compound Name3-[1-(4-methylphenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
PubChem CID10040176
Molecular FormulaC19H25N3
Molecular Weight295.43 g/mol
Exact Mass295.20
IUPAC Name3-[1-(4-methylphenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESCc1ccc(C2(c3nnc4n3CCCCCC4)CCC2)cc1
InChIInChI=1S/C19H25N3/c1-15-8-10-16(11-9-15)19(12-6-13-19)18-21-20-17-7-4-2-3-5-14-22(17)18/h8-11H,2-7,12-14H2,1H3
InChIKeyDIPILFAQLQBGGN-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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylphenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The IUPAC name of 3-[1-(4-methylphenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (CID 10040176) is 3-[1-(4-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-(4-methylphenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The canonical SMILES for 3-[1-(4-methylphenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is Cc1ccc(C2(c3nnc4n3CCCCCC4)CCC2)cc1.
What is the InChIKey of 3-[1-(4-methylphenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The InChIKey is DIPILFAQLQBGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3/c1-15-8-10-16(11-9-15)19(12-6-13-19)18-21-20-17-7-4-2-3-5-14-22(17)18/h8-11H,2-7,12-14H2,1H3.
What are the key properties of 3-[1-(4-methylphenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
3-[1-(4-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-(4-methylphenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is sourced from PubChem (CID 10040176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).