2-[4-(aminomethyl)triazol-1-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone

C11H17N5O2 — CID 113314232

IUPAC2-[4-(aminomethyl)triazol-1-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone
SMILESNCc1cn(CC(=O)N2CC3CCC(C2)O3)nn1
InChIInChI=1S/C11H17N5O2/c12-3-8-4-16(14-13-8)7-11(17)15-5-9-1-2-10(6-15)18-9/h4,9-10H,1-3,5-7,12H2
InChIKeyIWJBEJNHYJGZOY-UHFFFAOYSA-N
MW251.29 g/mol
LogP-0.87
Rot. Bonds3

About 2-[4-(aminomethyl)triazol-1-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone

2-[4-(aminomethyl)triazol-1-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone (PubChem CID 113314232) has the molecular formula C11H17N5O2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[4-(aminomethyl)triazol-1-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone.

Molecular Properties

Compound Name2-[4-(aminomethyl)triazol-1-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone
PubChem CID113314232
Molecular FormulaC11H17N5O2
Molecular Weight251.29 g/mol
Exact Mass251.14
IUPAC Name2-[4-(aminomethyl)triazol-1-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone
SMILESNCc1cn(CC(=O)N2CC3CCC(C2)O3)nn1
InChIInChI=1S/C11H17N5O2/c12-3-8-4-16(14-13-8)7-11(17)15-5-9-1-2-10(6-15)18-9/h4,9-10H,1-3,5-7,12H2
InChIKeyIWJBEJNHYJGZOY-UHFFFAOYSA-N
XLogP-0.87
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(aminomethyl)triazol-1-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone with MolForge

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Related Compounds

1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]piperidine-4-carboxamide
CID 115458891
1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]pyrrolidine-3-carboxylic acid
CID 113314176
2-[4-(aminomethyl)triazol-1-yl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 115459483
2-(3-amino-1,2,4-triazol-1-yl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 66394190
2-[4-(3-aminopropyl)triazol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 106220969
2-[1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]piperidin-4-yl]oxyacetic acid
CID 115459912
ethyl 1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]piperidine-3-carboxylate
CID 115458921
2-[4-(3-aminopropyl)triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone
CID 106220762
2-[4-(aminomethyl)triazol-1-yl]-1-cyclobutylethanone
CID 116599888
1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]-6-methylpiperidine-3-carboxamide
CID 115459404
1-(2,6-dimethylmorpholin-4-yl)-2-[4-(ethylaminomethyl)triazol-1-yl]ethanone
CID 66193325
2-[4-(aminomethyl)triazol-1-yl]-1-(2-cyclopentylpyrrolidin-1-yl)ethanone
CID 115459724

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone?
The IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone (CID 113314232) is 2-[4-(aminomethyl)triazol-1-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone.
What is the SMILES notation for 2-[4-(aminomethyl)triazol-1-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone?
The canonical SMILES for 2-[4-(aminomethyl)triazol-1-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone is NCc1cn(CC(=O)N2CC3CCC(C2)O3)nn1.
What is the InChIKey of 2-[4-(aminomethyl)triazol-1-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone?
The InChIKey is IWJBEJNHYJGZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O2/c12-3-8-4-16(14-13-8)7-11(17)15-5-9-1-2-10(6-15)18-9/h4,9-10H,1-3,5-7,12H2.
What are the key properties of 2-[4-(aminomethyl)triazol-1-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone?
2-[4-(aminomethyl)triazol-1-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone has a molecular weight of 251.29 g/mol, XLogP of -0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)triazol-1-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone is sourced from PubChem (CID 113314232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).