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

C10H16N4 — CID 15669971

IUPAC3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.2]octane
SMILESCc1ncn(C2CN3CCC2CC3)n1
InChIInChI=1S/C10H16N4/c1-8-11-7-14(12-8)10-6-13-4-2-9(10)3-5-13/h7,9-10H,2-6H2,1H3
InChIKeyKRCHFWVMXGGVKG-UHFFFAOYSA-N
MW192.27 g/mol
LogP0.85
Rot. Bonds1

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

3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.2]octane (PubChem CID 15669971) has the molecular formula C10H16N4 and a molecular weight of 192.27 g/mol. Its IUPAC name is 3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.2]octane
PubChem CID15669971
Molecular FormulaC10H16N4
Molecular Weight192.27 g/mol
Exact Mass192.14
IUPAC Name3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.2]octane
SMILESCc1ncn(C2CN3CCC2CC3)n1
InChIInChI=1S/C10H16N4/c1-8-11-7-14(12-8)10-6-13-4-2-9(10)3-5-13/h7,9-10H,2-6H2,1H3
InChIKeyKRCHFWVMXGGVKG-UHFFFAOYSA-N
XLogP0.85
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.27
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-methyltetrazol-2-yl)-1-azabicyclo[2.2.2]octane
CID 15669977
3-(4-methyltriazol-2-yl)-1-azabicyclo[2.2.2]octane;hydrochloride
CID 19610889
(3R,4R)-3-(5-methyltetrazol-2-yl)-1-azabicyclo[2.2.1]heptane
CID 58732567
3-[3-(5-pyridin-3-ylthiophen-2-yl)-1,2,4-triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 11522911
3-(4-phenylpyrazol-1-yl)-1-azabicyclo[2.2.2]octane
CID 67460046
3-(4-pyridin-2-ylpyrazol-1-yl)-1-azabicyclo[2.2.2]octane
CID 141118795
3-(4-methyltriazol-2-yl)-1-azabicyclo[2.2.1]heptane;hydrochloride
CID 19610961
3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1H-imidazole-2-thione
CID 81335487
1-(1-azabicyclo[2.2.2]octan-3-yl)-N-ethylimidazol-2-amine
CID 106559040
(3S)-3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-azabicyclo[2.2.2]octane
CID 99927899
(4S)-3-(4-ethylpyrazol-1-yl)-1-azabicyclo[2.2.1]heptane
CID 84663558
1-(1-azabicyclo[2.2.2]octan-3-yl)-N-propylimidazol-2-amine
CID 106559035

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.2]octane (CID 15669971) is 3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.2]octane is Cc1ncn(C2CN3CCC2CC3)n1.
What is the InChIKey of 3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.2]octane?
The InChIKey is KRCHFWVMXGGVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4/c1-8-11-7-14(12-8)10-6-13-4-2-9(10)3-5-13/h7,9-10H,2-6H2,1H3.
What are the key properties of 3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.2]octane?
3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.2]octane has a molecular weight of 192.27 g/mol, XLogP of 0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 15669971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).