3-[3-(5-pyridin-3-ylthiophen-2-yl)-1,2,4-triazol-1-yl]-1-azabicyclo[2.2.2]octane

C18H19N5S — CID 11522911

IUPAC3-[3-(5-pyridin-3-ylthiophen-2-yl)-1,2,4-triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESc1cncc(-c2ccc(-c3ncn(C4CN5CCC4CC5)n3)s2)c1
InChIInChI=1S/C18H19N5S/c1-2-14(10-19-7-1)16-3-4-17(24-16)18-20-12-23(21-18)15-11-22-8-5-13(15)6-9-22/h1-4,7,10,12-13,15H,5-6,8-9,11H2
InChIKeyKJHCISGOQNEVSV-UHFFFAOYSA-N
MW337.45 g/mol
LogP3.34
Rot. Bonds3

About 3-[3-(5-pyridin-3-ylthiophen-2-yl)-1,2,4-triazol-1-yl]-1-azabicyclo[2.2.2]octane

3-[3-(5-pyridin-3-ylthiophen-2-yl)-1,2,4-triazol-1-yl]-1-azabicyclo[2.2.2]octane (PubChem CID 11522911) has the molecular formula C18H19N5S and a molecular weight of 337.45 g/mol. Its IUPAC name is 3-[3-(5-pyridin-3-ylthiophen-2-yl)-1,2,4-triazol-1-yl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-[3-(5-pyridin-3-ylthiophen-2-yl)-1,2,4-triazol-1-yl]-1-azabicyclo[2.2.2]octane
PubChem CID11522911
Molecular FormulaC18H19N5S
Molecular Weight337.45 g/mol
Exact Mass337.14
IUPAC Name3-[3-(5-pyridin-3-ylthiophen-2-yl)-1,2,4-triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESc1cncc(-c2ccc(-c3ncn(C4CN5CCC4CC5)n3)s2)c1
InChIInChI=1S/C18H19N5S/c1-2-14(10-19-7-1)16-3-4-17(24-16)18-20-12-23(21-18)15-11-22-8-5-13(15)6-9-22/h1-4,7,10,12-13,15H,5-6,8-9,11H2
InChIKeyKJHCISGOQNEVSV-UHFFFAOYSA-N
XLogP3.34
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-(5-pyridin-3-ylthiophen-2-yl)-1,2,4-triazol-1-yl]-1-azabicyclo[2.2.2]octane with MolForge

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Related Compounds

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-pyridin-3-ylthiophene-2-carboxamide
CID 23599499
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-pyridin-3-ylthiophene-2-carboxamide
CID 10271460
3-[5-[5-[5-(5-pyridin-3-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]pyridine
CID 102393188
3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.2]octane
CID 15669971
3-(4-phenylpyrazol-1-yl)-1-azabicyclo[2.2.2]octane
CID 67460046
3-[(E)-2-(4-pyridin-3-ylphenyl)ethenyl]-1-azabicyclo[2.2.2]octane
CID 19703121
2-(1-azabicyclo[2.2.2]octan-3-yl)-6-pyridin-3-yl-3H-isoindol-1-one
CID 68905863
3-(4-pyridin-2-ylpyrazol-1-yl)-1-azabicyclo[2.2.2]octane
CID 141118795
4-cyclopropyl-3-(5-pyridin-3-ylthiophen-2-yl)pyridine
CID 70038300
[5-[3-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]thiophen-2-yl]methanol
CID 70981433
5-pyridin-3-ylthiophene-2-thiol
CID 164530684
(4-pyridin-3-ylthiophen-2-yl) N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate
CID 69301770

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-pyridin-3-ylthiophen-2-yl)-1,2,4-triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-[3-(5-pyridin-3-ylthiophen-2-yl)-1,2,4-triazol-1-yl]-1-azabicyclo[2.2.2]octane (CID 11522911) is 3-[3-(5-pyridin-3-ylthiophen-2-yl)-1,2,4-triazol-1-yl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-[3-(5-pyridin-3-ylthiophen-2-yl)-1,2,4-triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-[3-(5-pyridin-3-ylthiophen-2-yl)-1,2,4-triazol-1-yl]-1-azabicyclo[2.2.2]octane is c1cncc(-c2ccc(-c3ncn(C4CN5CCC4CC5)n3)s2)c1.
What is the InChIKey of 3-[3-(5-pyridin-3-ylthiophen-2-yl)-1,2,4-triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The InChIKey is KJHCISGOQNEVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5S/c1-2-14(10-19-7-1)16-3-4-17(24-16)18-20-12-23(21-18)15-11-22-8-5-13(15)6-9-22/h1-4,7,10,12-13,15H,5-6,8-9,11H2.
What are the key properties of 3-[3-(5-pyridin-3-ylthiophen-2-yl)-1,2,4-triazol-1-yl]-1-azabicyclo[2.2.2]octane?
3-[3-(5-pyridin-3-ylthiophen-2-yl)-1,2,4-triazol-1-yl]-1-azabicyclo[2.2.2]octane has a molecular weight of 337.45 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-pyridin-3-ylthiophen-2-yl)-1,2,4-triazol-1-yl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 11522911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).