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

C9H14N4 — CID 67759981

IUPAC3-(1H-1,2,4-triazol-5-yl)-1-azabicyclo[2.2.2]octane
SMILESc1n[nH]c(C2CN3CCC2CC3)n1
InChIInChI=1S/C9H14N4/c1-3-13-4-2-7(1)8(5-13)9-10-6-11-12-9/h6-8H,1-5H2,(H,10,11,12)
InChIKeyYGNFDQCQWALQOS-UHFFFAOYSA-N
MW178.24 g/mol
LogP0.61
Rot. Bonds1

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

3-(1H-1,2,4-triazol-5-yl)-1-azabicyclo[2.2.2]octane (PubChem CID 67759981) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is 3-(1H-1,2,4-triazol-5-yl)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-(1H-1,2,4-triazol-5-yl)-1-azabicyclo[2.2.2]octane
PubChem CID67759981
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC Name3-(1H-1,2,4-triazol-5-yl)-1-azabicyclo[2.2.2]octane
SMILESc1n[nH]c(C2CN3CCC2CC3)n1
InChIInChI=1S/C9H14N4/c1-3-13-4-2-7(1)8(5-13)9-10-6-11-12-9/h6-8H,1-5H2,(H,10,11,12)
InChIKeyYGNFDQCQWALQOS-UHFFFAOYSA-N
XLogP0.61
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-pyrimidin-5-yl-1-azabicyclo[2.2.2]octane
CID 15750249
3-(3-chloropyrazin-2-yl)-1-azabicyclo[2.2.2]octane
CID 10036553
3-(4-propoxy-1H-pyrazol-5-yl)-1-azabicyclo[2.2.2]octane
CID 25205713
3-phenyl-1-azabicyclo[2.2.2]octane
CID 604334
4-(1H-1,2,4-triazol-5-yl)piperidine;dihydrochloride
CID 71299989
2-(1H-1,2,4-triazol-5-yl)piperidine
CID 61361223
1-piperidin-4-yl-4-(1H-1,2,4-triazol-5-yl)piperidine;hydrochloride
CID 135347545
3-(3-methyltriazol-4-yl)-1-azabicyclo[2.2.2]octane
CID 15669963
(3R)-3-[6-(trifluoromethyl)pyrazin-2-yl]-1-azabicyclo[2.2.2]octane
CID 10220752
[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-trimethylstannane
CID 21072606
6-(1-azabicyclo[2.2.2]octan-3-yl)quinoline
CID 127038223
(1-hydroxycyclohexyl)-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 128894652

Frequently Asked Questions

What is the IUPAC name of 3-(1H-1,2,4-triazol-5-yl)-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-(1H-1,2,4-triazol-5-yl)-1-azabicyclo[2.2.2]octane (CID 67759981) is 3-(1H-1,2,4-triazol-5-yl)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-(1H-1,2,4-triazol-5-yl)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-(1H-1,2,4-triazol-5-yl)-1-azabicyclo[2.2.2]octane is c1n[nH]c(C2CN3CCC2CC3)n1.
What is the InChIKey of 3-(1H-1,2,4-triazol-5-yl)-1-azabicyclo[2.2.2]octane?
The InChIKey is YGNFDQCQWALQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4/c1-3-13-4-2-7(1)8(5-13)9-10-6-11-12-9/h6-8H,1-5H2,(H,10,11,12).
What are the key properties of 3-(1H-1,2,4-triazol-5-yl)-1-azabicyclo[2.2.2]octane?
3-(1H-1,2,4-triazol-5-yl)-1-azabicyclo[2.2.2]octane has a molecular weight of 178.24 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-1,2,4-triazol-5-yl)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 67759981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).