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

C18H22ClN3 — CID 10335880

IUPAC3-[1-(4-chlorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESClc1ccc(C2(c3nnc4n3CCCCCC4)CCC2)cc1
InChIInChI=1S/C18H22ClN3/c19-15-9-7-14(8-10-15)18(11-5-12-18)17-21-20-16-6-3-1-2-4-13-22(16)17/h7-10H,1-6,11-13H2
InChIKeyFDLFGCPTRMXATH-UHFFFAOYSA-N
MW315.85 g/mol
LogP4.52
Rot. Bonds2

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

3-[1-(4-chlorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (PubChem CID 10335880) has the molecular formula C18H22ClN3 and a molecular weight of 315.85 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
PubChem CID10335880
Molecular FormulaC18H22ClN3
Molecular Weight315.85 g/mol
Exact Mass315.15
IUPAC Name3-[1-(4-chlorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESClc1ccc(C2(c3nnc4n3CCCCCC4)CCC2)cc1
InChIInChI=1S/C18H22ClN3/c19-15-9-7-14(8-10-15)18(11-5-12-18)17-21-20-16-6-3-1-2-4-13-22(16)17/h7-10H,1-6,11-13H2
InChIKeyFDLFGCPTRMXATH-UHFFFAOYSA-N
XLogP4.52
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.85
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The IUPAC name of 3-[1-(4-chlorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (CID 10335880) is 3-[1-(4-chlorophenyl)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-chlorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The canonical SMILES for 3-[1-(4-chlorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is Clc1ccc(C2(c3nnc4n3CCCCCC4)CCC2)cc1.
What is the InChIKey of 3-[1-(4-chlorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The InChIKey is FDLFGCPTRMXATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3/c19-15-9-7-14(8-10-15)18(11-5-12-18)17-21-20-16-6-3-1-2-4-13-22(16)17/h7-10H,1-6,11-13H2.
What are the key properties of 3-[1-(4-chlorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
3-[1-(4-chlorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine has a molecular weight of 315.85 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is sourced from PubChem (CID 10335880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).