3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-1,2,4-triazol-5-amine

C7H11N5O — CID 166140524

IUPAC3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CC3CC(C2)O3)n[nH]1
InChIInChI=1S/C7H11N5O/c8-6-9-7(11-10-6)12-2-4-1-5(3-12)13-4/h4-5H,1-3H2,(H3,8,9,10,11)
InChIKeyJRVQLJTXGDYFAN-UHFFFAOYSA-N
MW181.20 g/mol
LogP-0.64
Rot. Bonds1

About 3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-1,2,4-triazol-5-amine

3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-1,2,4-triazol-5-amine (PubChem CID 166140524) has the molecular formula C7H11N5O and a molecular weight of 181.20 g/mol. Its IUPAC name is 3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-1,2,4-triazol-5-amine
PubChem CID166140524
Molecular FormulaC7H11N5O
Molecular Weight181.20 g/mol
Exact Mass181.10
IUPAC Name3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CC3CC(C2)O3)n[nH]1
InChIInChI=1S/C7H11N5O/c8-6-9-7(11-10-6)12-2-4-1-5(3-12)13-4/h4-5H,1-3H2,(H3,8,9,10,11)
InChIKeyJRVQLJTXGDYFAN-UHFFFAOYSA-N
XLogP-0.64
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.20
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-1,2,4-triazol-5-amine (CID 166140524) is 3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-1,2,4-triazol-5-amine is Nc1nc(N2CC3CC(C2)O3)n[nH]1.
What is the InChIKey of 3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-1,2,4-triazol-5-amine?
The InChIKey is JRVQLJTXGDYFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O/c8-6-9-7(11-10-6)12-2-4-1-5(3-12)13-4/h4-5H,1-3H2,(H3,8,9,10,11).
What are the key properties of 3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-1,2,4-triazol-5-amine?
3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-1,2,4-triazol-5-amine has a molecular weight of 181.20 g/mol, XLogP of -0.64, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 166140524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).