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

C10H15N5O2 — CID 66394190

IUPAC2-(3-amino-1,2,4-triazol-1-yl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone
SMILESNc1ncn(CC(=O)N2CC3CCC(C2)O3)n1
InChIInChI=1S/C10H15N5O2/c11-10-12-6-15(13-10)5-9(16)14-3-7-1-2-8(4-14)17-7/h6-8H,1-5H2,(H2,11,13)
InChIKeyYLOGVHWNNJWIGY-UHFFFAOYSA-N
MW237.26 g/mol
LogP-0.75
Rot. Bonds2

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

2-(3-amino-1,2,4-triazol-1-yl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone (PubChem CID 66394190) has the molecular formula C10H15N5O2 and a molecular weight of 237.26 g/mol. Its IUPAC name is 2-(3-amino-1,2,4-triazol-1-yl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone.

Molecular Properties

Compound Name2-(3-amino-1,2,4-triazol-1-yl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone
PubChem CID66394190
Molecular FormulaC10H15N5O2
Molecular Weight237.26 g/mol
Exact Mass237.12
IUPAC Name2-(3-amino-1,2,4-triazol-1-yl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone
SMILESNc1ncn(CC(=O)N2CC3CCC(C2)O3)n1
InChIInChI=1S/C10H15N5O2/c11-10-12-6-15(13-10)5-9(16)14-3-7-1-2-8(4-14)17-7/h6-8H,1-5H2,(H2,11,13)
InChIKeyYLOGVHWNNJWIGY-UHFFFAOYSA-N
XLogP-0.75
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
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-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone?
The IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone (CID 66394190) is 2-(3-amino-1,2,4-triazol-1-yl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone.
What is the SMILES notation for 2-(3-amino-1,2,4-triazol-1-yl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone?
The canonical SMILES for 2-(3-amino-1,2,4-triazol-1-yl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone is Nc1ncn(CC(=O)N2CC3CCC(C2)O3)n1.
What is the InChIKey of 2-(3-amino-1,2,4-triazol-1-yl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone?
The InChIKey is YLOGVHWNNJWIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O2/c11-10-12-6-15(13-10)5-9(16)14-3-7-1-2-8(4-14)17-7/h6-8H,1-5H2,(H2,11,13).
What are the key properties of 2-(3-amino-1,2,4-triazol-1-yl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone?
2-(3-amino-1,2,4-triazol-1-yl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone has a molecular weight of 237.26 g/mol, XLogP of -0.75, 2 rotatable bonds, 1 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-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone is sourced from PubChem (CID 66394190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).