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

C17H22ClN3S — CID 11681558

IUPAC3-[1-(5-chlorothiophen-2-yl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESClc1ccc(C2(c3nnc4n3CCCCCC4)CCCC2)s1
InChIInChI=1S/C17H22ClN3S/c18-14-9-8-13(22-14)17(10-4-5-11-17)16-20-19-15-7-3-1-2-6-12-21(15)16/h8-9H,1-7,10-12H2
InChIKeyASSZBEZZTSCHQL-UHFFFAOYSA-N
MW335.90 g/mol
LogP4.97
Rot. Bonds2

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

3-[1-(5-chlorothiophen-2-yl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (PubChem CID 11681558) has the molecular formula C17H22ClN3S and a molecular weight of 335.90 g/mol. Its IUPAC name is 3-[1-(5-chlorothiophen-2-yl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.

Molecular Properties

Compound Name3-[1-(5-chlorothiophen-2-yl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
PubChem CID11681558
Molecular FormulaC17H22ClN3S
Molecular Weight335.90 g/mol
Exact Mass335.12
IUPAC Name3-[1-(5-chlorothiophen-2-yl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESClc1ccc(C2(c3nnc4n3CCCCCC4)CCCC2)s1
InChIInChI=1S/C17H22ClN3S/c18-14-9-8-13(22-14)17(10-4-5-11-17)16-20-19-15-7-3-1-2-6-12-21(15)16/h8-9H,1-7,10-12H2
InChIKeyASSZBEZZTSCHQL-UHFFFAOYSA-N
XLogP4.97
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.90
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-chlorothiophen-2-yl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The IUPAC name of 3-[1-(5-chlorothiophen-2-yl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (CID 11681558) is 3-[1-(5-chlorothiophen-2-yl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.
What is the SMILES notation for 3-[1-(5-chlorothiophen-2-yl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The canonical SMILES for 3-[1-(5-chlorothiophen-2-yl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is Clc1ccc(C2(c3nnc4n3CCCCCC4)CCCC2)s1.
What is the InChIKey of 3-[1-(5-chlorothiophen-2-yl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The InChIKey is ASSZBEZZTSCHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3S/c18-14-9-8-13(22-14)17(10-4-5-11-17)16-20-19-15-7-3-1-2-6-12-21(15)16/h8-9H,1-7,10-12H2.
What are the key properties of 3-[1-(5-chlorothiophen-2-yl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
3-[1-(5-chlorothiophen-2-yl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine has a molecular weight of 335.90 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-chlorothiophen-2-yl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is sourced from PubChem (CID 11681558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).