3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylidene]-8-azabicyclo[3.2.1]octane

C14H22N4 — CID 112745634

IUPAC3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylidene]-8-azabicyclo[3.2.1]octane
SMILESCC(C)Cn1ncnc1C=C1CC2CCC(C1)N2
InChIInChI=1S/C14H22N4/c1-10(2)8-18-14(15-9-16-18)7-11-5-12-3-4-13(6-11)17-12/h7,9-10,12-13,17H,3-6,8H2,1-2H3
InChIKeyCQEJXUIAPREERM-UHFFFAOYSA-N
MW246.36 g/mol
LogP2.23
Rot. Bonds3

About 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylidene]-8-azabicyclo[3.2.1]octane

3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylidene]-8-azabicyclo[3.2.1]octane (PubChem CID 112745634) has the molecular formula C14H22N4 and a molecular weight of 246.36 g/mol. Its IUPAC name is 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylidene]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylidene]-8-azabicyclo[3.2.1]octane
PubChem CID112745634
Molecular FormulaC14H22N4
Molecular Weight246.36 g/mol
Exact Mass246.18
IUPAC Name3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylidene]-8-azabicyclo[3.2.1]octane
SMILESCC(C)Cn1ncnc1C=C1CC2CCC(C1)N2
InChIInChI=1S/C14H22N4/c1-10(2)8-18-14(15-9-16-18)7-11-5-12-3-4-13(6-11)17-12/h7,9-10,12-13,17H,3-6,8H2,1-2H3
InChIKeyCQEJXUIAPREERM-UHFFFAOYSA-N
XLogP2.23
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylidene]-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylidene]-8-azabicyclo[3.2.1]octane (CID 112745634) is 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylidene]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylidene]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylidene]-8-azabicyclo[3.2.1]octane is CC(C)Cn1ncnc1C=C1CC2CCC(C1)N2.
What is the InChIKey of 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylidene]-8-azabicyclo[3.2.1]octane?
The InChIKey is CQEJXUIAPREERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4/c1-10(2)8-18-14(15-9-16-18)7-11-5-12-3-4-13(6-11)17-12/h7,9-10,12-13,17H,3-6,8H2,1-2H3.
What are the key properties of 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylidene]-8-azabicyclo[3.2.1]octane?
3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylidene]-8-azabicyclo[3.2.1]octane has a molecular weight of 246.36 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylidene]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 112745634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).