1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine

C12H22N6 — CID 79974509

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCNC(Cc1ncnn1C)C1CN2CCN1CC2
InChIInChI=1S/C12H22N6/c1-13-10(7-12-14-9-15-16(12)2)11-8-17-3-5-18(11)6-4-17/h9-11,13H,3-8H2,1-2H3
InChIKeyWNHSXYUIHUNCKF-UHFFFAOYSA-N
MW250.35 g/mol
LogP-1.05
Rot. Bonds4

About 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 79974509) has the molecular formula C12H22N6 and a molecular weight of 250.35 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID79974509
Molecular FormulaC12H22N6
Molecular Weight250.35 g/mol
Exact Mass250.19
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCNC(Cc1ncnn1C)C1CN2CCN1CC2
InChIInChI=1S/C12H22N6/c1-13-10(7-12-14-9-15-16(12)2)11-8-17-3-5-18(11)6-4-17/h9-11,13H,3-8H2,1-2H3
InChIKeyWNHSXYUIHUNCKF-UHFFFAOYSA-N
XLogP-1.05
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 5-1.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine (CID 79974509) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine is CNC(Cc1ncnn1C)C1CN2CCN1CC2.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is WNHSXYUIHUNCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6/c1-13-10(7-12-14-9-15-16(12)2)11-8-17-3-5-18(11)6-4-17/h9-11,13H,3-8H2,1-2H3.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 250.35 g/mol, XLogP of -1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 79974509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).