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

C20H27N3 — CID 11722880

IUPAC3-[1-(3-methylphenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESCc1cccc(C2(c3nnc4n3CCCCCC4)CCCC2)c1
InChIInChI=1S/C20H27N3/c1-16-9-8-10-17(15-16)20(12-5-6-13-20)19-22-21-18-11-4-2-3-7-14-23(18)19/h8-10,15H,2-7,11-14H2,1H3
InChIKeyDTJZINRCDGOYGP-UHFFFAOYSA-N
MW309.46 g/mol
LogP4.56
Rot. Bonds2

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

3-[1-(3-methylphenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (PubChem CID 11722880) has the molecular formula C20H27N3 and a molecular weight of 309.46 g/mol. Its IUPAC name is 3-[1-(3-methylphenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.

Molecular Properties

Compound Name3-[1-(3-methylphenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
PubChem CID11722880
Molecular FormulaC20H27N3
Molecular Weight309.46 g/mol
Exact Mass309.22
IUPAC Name3-[1-(3-methylphenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESCc1cccc(C2(c3nnc4n3CCCCCC4)CCCC2)c1
InChIInChI=1S/C20H27N3/c1-16-9-8-10-17(15-16)20(12-5-6-13-20)19-22-21-18-11-4-2-3-7-14-23(18)19/h8-10,15H,2-7,11-14H2,1H3
InChIKeyDTJZINRCDGOYGP-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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methylphenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The IUPAC name of 3-[1-(3-methylphenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (CID 11722880) is 3-[1-(3-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-(3-methylphenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The canonical SMILES for 3-[1-(3-methylphenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is Cc1cccc(C2(c3nnc4n3CCCCCC4)CCCC2)c1.
What is the InChIKey of 3-[1-(3-methylphenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The InChIKey is DTJZINRCDGOYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3/c1-16-9-8-10-17(15-16)20(12-5-6-13-20)19-22-21-18-11-4-2-3-7-14-23(18)19/h8-10,15H,2-7,11-14H2,1H3.
What are the key properties of 3-[1-(3-methylphenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
3-[1-(3-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-(3-methylphenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is sourced from PubChem (CID 11722880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).