N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

C12H21N5 — CID 104573769

IUPACN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCCn1cnnc1CNC1CN2CCC1CC2
InChIInChI=1S/C12H21N5/c1-2-17-9-14-15-12(17)7-13-11-8-16-5-3-10(11)4-6-16/h9-11,13H,2-8H2,1H3
InChIKeyXJVHRESALUBBDB-UHFFFAOYSA-N
MW235.33 g/mol
LogP0.48
Rot. Bonds4

About N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 104573769) has the molecular formula C12H21N5 and a molecular weight of 235.33 g/mol. Its IUPAC name is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID104573769
Molecular FormulaC12H21N5
Molecular Weight235.33 g/mol
Exact Mass235.18
IUPAC NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCCn1cnnc1CNC1CN2CCC1CC2
InChIInChI=1S/C12H21N5/c1-2-17-9-14-15-12(17)7-13-11-8-16-5-3-10(11)4-6-16/h9-11,13H,2-8H2,1H3
InChIKeyXJVHRESALUBBDB-UHFFFAOYSA-N
XLogP0.48
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 104573769) is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is CCn1cnnc1CNC1CN2CCC1CC2.
What is the InChIKey of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is XJVHRESALUBBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5/c1-2-17-9-14-15-12(17)7-13-11-8-16-5-3-10(11)4-6-16/h9-11,13H,2-8H2,1H3.
What are the key properties of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 235.33 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 104573769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).