8-[2-(1,2,4-triazol-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione

C13H18N4O2 — CID 72864747

IUPAC8-[2-(1,2,4-triazol-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCn1cnnc1
InChIInChI=1S/C13H18N4O2/c18-11-7-13(3-1-2-4-13)8-12(19)17(11)6-5-16-9-14-15-10-16/h9-10H,1-8H2
InChIKeyWNTCLOQUEZBCIR-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.99
Rot. Bonds3

About 8-[2-(1,2,4-triazol-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione

8-[2-(1,2,4-triazol-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione (PubChem CID 72864747) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 8-[2-(1,2,4-triazol-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-[2-(1,2,4-triazol-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione
PubChem CID72864747
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name8-[2-(1,2,4-triazol-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCn1cnnc1
InChIInChI=1S/C13H18N4O2/c18-11-7-13(3-1-2-4-13)8-12(19)17(11)6-5-16-9-14-15-10-16/h9-10H,1-8H2
InChIKeyWNTCLOQUEZBCIR-UHFFFAOYSA-N
XLogP0.99
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(1,2,4-triazol-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-[2-(1,2,4-triazol-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione (CID 72864747) is 8-[2-(1,2,4-triazol-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-[2-(1,2,4-triazol-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-[2-(1,2,4-triazol-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione is O=C1CC2(CCCC2)CC(=O)N1CCn1cnnc1.
What is the InChIKey of 8-[2-(1,2,4-triazol-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione?
The InChIKey is WNTCLOQUEZBCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c18-11-7-13(3-1-2-4-13)8-12(19)17(11)6-5-16-9-14-15-10-16/h9-10H,1-8H2.
What are the key properties of 8-[2-(1,2,4-triazol-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione?
8-[2-(1,2,4-triazol-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione has a molecular weight of 262.31 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(1,2,4-triazol-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 72864747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).