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

C20H27N3 — CID 10357992

IUPAC3-[1-(4-methylphenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESCc1ccc(C2(c3nnc4n3CCCCCC4)CCCC2)cc1
InChIInChI=1S/C20H27N3/c1-16-9-11-17(12-10-16)20(13-5-6-14-20)19-22-21-18-8-4-2-3-7-15-23(18)19/h9-12H,2-8,13-15H2,1H3
InChIKeyQCBITCMHMMZFGC-UHFFFAOYSA-N
MW309.46 g/mol
LogP4.56
Rot. Bonds2

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

3-[1-(4-methylphenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (PubChem CID 10357992) has the molecular formula C20H27N3 and a molecular weight of 309.46 g/mol. Its IUPAC name is 3-[1-(4-methylphenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.

Molecular Properties

Compound Name3-[1-(4-methylphenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
PubChem CID10357992
Molecular FormulaC20H27N3
Molecular Weight309.46 g/mol
Exact Mass309.22
IUPAC Name3-[1-(4-methylphenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESCc1ccc(C2(c3nnc4n3CCCCCC4)CCCC2)cc1
InChIInChI=1S/C20H27N3/c1-16-9-11-17(12-10-16)20(13-5-6-14-20)19-22-21-18-8-4-2-3-7-15-23(18)19/h9-12H,2-8,13-15H2,1H3
InChIKeyQCBITCMHMMZFGC-UHFFFAOYSA-N
XLogP4.56
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 ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

3-[1-(2-Fluorophenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10018475
3-[1-(2-Methylphenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10040175
3-(1-(4-Chlorophenyl)cyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10335880
3-[1-(2-Fluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro[1,2,4]triazolo[4,3-alpha]azocine
CID 10380007
3-(1-Phenylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10446474
3-[1-(4-Methylphenyl)cyclopropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10446475
3-[1-[4-(Trifluoromethyl)phenyl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 9975108
3-[1-(4-Methylphenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10040176
3-[1-[2-(Trifluoromethyl)phenyl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10043410
3-[1-(4-Fluorophenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10064183
3-(1-Phenylcyclopentyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10085885
3-(1-Phenylcyclopropyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10355633

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylphenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The IUPAC name of 3-[1-(4-methylphenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (CID 10357992) is 3-[1-(4-methylphenyl)cyclopentyl]-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)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The canonical SMILES for 3-[1-(4-methylphenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is Cc1ccc(C2(c3nnc4n3CCCCCC4)CCCC2)cc1.
What is the InChIKey of 3-[1-(4-methylphenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The InChIKey is QCBITCMHMMZFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3/c1-16-9-11-17(12-10-16)20(13-5-6-14-20)19-22-21-18-8-4-2-3-7-15-23(18)19/h9-12H,2-8,13-15H2,1H3.
What are the key properties of 3-[1-(4-methylphenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
3-[1-(4-methylphenyl)cyclopentyl]-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 4.56, 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)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is sourced from PubChem (CID 10357992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).