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

C21H29N3 — CID 10381554

IUPAC3-[1-(4-methylphenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESCc1ccc(C2(c3nnc4n3CCCCCC4)CCCCC2)cc1
InChIInChI=1S/C21H29N3/c1-17-10-12-18(13-11-17)21(14-6-4-7-15-21)20-23-22-19-9-5-2-3-8-16-24(19)20/h10-13H,2-9,14-16H2,1H3
InChIKeyIMHUBBHLFGUOQY-UHFFFAOYSA-N
MW323.48 g/mol
LogP4.95
Rot. Bonds2

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

3-[1-(4-methylphenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (PubChem CID 10381554) has the molecular formula C21H29N3 and a molecular weight of 323.48 g/mol. Its IUPAC name is 3-[1-(4-methylphenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.

Molecular Properties

Compound Name3-[1-(4-methylphenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
PubChem CID10381554
Molecular FormulaC21H29N3
Molecular Weight323.48 g/mol
Exact Mass323.24
IUPAC Name3-[1-(4-methylphenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESCc1ccc(C2(c3nnc4n3CCCCCC4)CCCCC2)cc1
InChIInChI=1S/C21H29N3/c1-17-10-12-18(13-11-17)21(14-6-4-7-15-21)20-23-22-19-9-5-2-3-8-16-24(19)20/h10-13H,2-9,14-16H2,1H3
InChIKeyIMHUBBHLFGUOQY-UHFFFAOYSA-N
XLogP4.95
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 54.95
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)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The IUPAC name of 3-[1-(4-methylphenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (CID 10381554) is 3-[1-(4-methylphenyl)cyclohexyl]-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)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The canonical SMILES for 3-[1-(4-methylphenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is Cc1ccc(C2(c3nnc4n3CCCCCC4)CCCCC2)cc1.
What is the InChIKey of 3-[1-(4-methylphenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The InChIKey is IMHUBBHLFGUOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3/c1-17-10-12-18(13-11-17)21(14-6-4-7-15-21)20-23-22-19-9-5-2-3-8-16-24(19)20/h10-13H,2-9,14-16H2,1H3.
What are the key properties of 3-[1-(4-methylphenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
3-[1-(4-methylphenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine has a molecular weight of 323.48 g/mol, XLogP of 4.95, 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)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is sourced from PubChem (CID 10381554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).