2-(3-amino-1,2,4-triazol-1-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone

C11H17N5O2 — CID 63763044

IUPAC2-(3-amino-1,2,4-triazol-1-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
SMILESNc1ncn(CC(=O)N2C3CCC2CC(O)C3)n1
InChIInChI=1S/C11H17N5O2/c12-11-13-6-15(14-11)5-10(18)16-7-1-2-8(16)4-9(17)3-7/h6-9,17H,1-5H2,(H2,12,14)
InChIKeyWUSGSXLRNRQDHO-UHFFFAOYSA-N
MW251.29 g/mol
LogP-0.63
Rot. Bonds2

About 2-(3-amino-1,2,4-triazol-1-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone

2-(3-amino-1,2,4-triazol-1-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone (PubChem CID 63763044) has the molecular formula C11H17N5O2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-(3-amino-1,2,4-triazol-1-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone.

Molecular Properties

Compound Name2-(3-amino-1,2,4-triazol-1-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
PubChem CID63763044
Molecular FormulaC11H17N5O2
Molecular Weight251.29 g/mol
Exact Mass251.14
IUPAC Name2-(3-amino-1,2,4-triazol-1-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
SMILESNc1ncn(CC(=O)N2C3CCC2CC(O)C3)n1
InChIInChI=1S/C11H17N5O2/c12-11-13-6-15(14-11)5-10(18)16-7-1-2-8(16)4-9(17)3-7/h6-9,17H,1-5H2,(H2,12,14)
InChIKeyWUSGSXLRNRQDHO-UHFFFAOYSA-N
XLogP-0.63
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone (CID 63763044) is 2-(3-amino-1,2,4-triazol-1-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone.
What is the SMILES notation for 2-(3-amino-1,2,4-triazol-1-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The canonical SMILES for 2-(3-amino-1,2,4-triazol-1-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone is Nc1ncn(CC(=O)N2C3CCC2CC(O)C3)n1.
What is the InChIKey of 2-(3-amino-1,2,4-triazol-1-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The InChIKey is WUSGSXLRNRQDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O2/c12-11-13-6-15(14-11)5-10(18)16-7-1-2-8(16)4-9(17)3-7/h6-9,17H,1-5H2,(H2,12,14).
What are the key properties of 2-(3-amino-1,2,4-triazol-1-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
2-(3-amino-1,2,4-triazol-1-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone has a molecular weight of 251.29 g/mol, XLogP of -0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,2,4-triazol-1-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone is sourced from PubChem (CID 63763044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).