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

C20H27N3 — CID 10403095

IUPAC3-(1-phenylcyclohexyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESc1ccc(C2(c3nnc4n3CCCCCC4)CCCCC2)cc1
InChIInChI=1S/C20H27N3/c1-2-10-16-23-18(13-7-1)21-22-19(23)20(14-8-4-9-15-20)17-11-5-3-6-12-17/h3,5-6,11-12H,1-2,4,7-10,13-16H2
InChIKeyDFFWGGJNBZJCEH-UHFFFAOYSA-N
MW309.46 g/mol
LogP4.64
Rot. Bonds2

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

3-(1-phenylcyclohexyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (PubChem CID 10403095) has the molecular formula C20H27N3 and a molecular weight of 309.46 g/mol. Its IUPAC name is 3-(1-phenylcyclohexyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.

Molecular Properties

Compound Name3-(1-phenylcyclohexyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
PubChem CID10403095
Molecular FormulaC20H27N3
Molecular Weight309.46 g/mol
Exact Mass309.22
IUPAC Name3-(1-phenylcyclohexyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESc1ccc(C2(c3nnc4n3CCCCCC4)CCCCC2)cc1
InChIInChI=1S/C20H27N3/c1-2-10-16-23-18(13-7-1)21-22-19(23)20(14-8-4-9-15-20)17-11-5-3-6-12-17/h3,5-6,11-12H,1-2,4,7-10,13-16H2
InChIKeyDFFWGGJNBZJCEH-UHFFFAOYSA-N
XLogP4.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylcyclohexyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The IUPAC name of 3-(1-phenylcyclohexyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (CID 10403095) is 3-(1-phenylcyclohexyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.
What is the SMILES notation for 3-(1-phenylcyclohexyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The canonical SMILES for 3-(1-phenylcyclohexyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is c1ccc(C2(c3nnc4n3CCCCCC4)CCCCC2)cc1.
What is the InChIKey of 3-(1-phenylcyclohexyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The InChIKey is DFFWGGJNBZJCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3/c1-2-10-16-23-18(13-7-1)21-22-19(23)20(14-8-4-9-15-20)17-11-5-3-6-12-17/h3,5-6,11-12H,1-2,4,7-10,13-16H2.
What are the key properties of 3-(1-phenylcyclohexyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
3-(1-phenylcyclohexyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine has a molecular weight of 309.46 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylcyclohexyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is sourced from PubChem (CID 10403095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).