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

C18H23N3 — CID 10446474

IUPAC3-(1-phenylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESc1ccc(C2(c3nnc4n3CCCCCC4)CCC2)cc1
InChIInChI=1S/C18H23N3/c1-2-7-14-21-16(11-6-1)19-20-17(21)18(12-8-13-18)15-9-4-3-5-10-15/h3-5,9-10H,1-2,6-8,11-14H2
InChIKeyCXEWZZRORHISQU-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.86
Rot. Bonds2

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

3-(1-phenylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (PubChem CID 10446474) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 3-(1-phenylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.

Molecular Properties

Compound Name3-(1-phenylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
PubChem CID10446474
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC Name3-(1-phenylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESc1ccc(C2(c3nnc4n3CCCCCC4)CCC2)cc1
InChIInChI=1S/C18H23N3/c1-2-7-14-21-16(11-6-1)19-20-17(21)18(12-8-13-18)15-9-4-3-5-10-15/h3-5,9-10H,1-2,6-8,11-14H2
InChIKeyCXEWZZRORHISQU-UHFFFAOYSA-N
XLogP3.86
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The IUPAC name of 3-(1-phenylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (CID 10446474) is 3-(1-phenylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.
What is the SMILES notation for 3-(1-phenylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The canonical SMILES for 3-(1-phenylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is c1ccc(C2(c3nnc4n3CCCCCC4)CCC2)cc1.
What is the InChIKey of 3-(1-phenylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The InChIKey is CXEWZZRORHISQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3/c1-2-7-14-21-16(11-6-1)19-20-17(21)18(12-8-13-18)15-9-4-3-5-10-15/h3-5,9-10H,1-2,6-8,11-14H2.
What are the key properties of 3-(1-phenylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
3-(1-phenylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine has a molecular weight of 281.40 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is sourced from PubChem (CID 10446474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).