2-(1H-1,2,4-triazol-5-ylmethyl)-2-azaspiro[4.4]nonane-1,3-dione

C11H14N4O2 — CID 54880589

IUPAC2-(1H-1,2,4-triazol-5-ylmethyl)-2-azaspiro[4.4]nonane-1,3-dione
SMILESO=C1CC2(CCCC2)C(=O)N1Cc1ncn[nH]1
InChIInChI=1S/C11H14N4O2/c16-9-5-11(3-1-2-4-11)10(17)15(9)6-8-12-7-13-14-8/h7H,1-6H2,(H,12,13,14)
InChIKeyCTZJNPOIXFOTJX-UHFFFAOYSA-N
MW234.26 g/mol
LogP0.62
Rot. Bonds2

About 2-(1H-1,2,4-triazol-5-ylmethyl)-2-azaspiro[4.4]nonane-1,3-dione

2-(1H-1,2,4-triazol-5-ylmethyl)-2-azaspiro[4.4]nonane-1,3-dione (PubChem CID 54880589) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-ylmethyl)-2-azaspiro[4.4]nonane-1,3-dione.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-ylmethyl)-2-azaspiro[4.4]nonane-1,3-dione
PubChem CID54880589
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name2-(1H-1,2,4-triazol-5-ylmethyl)-2-azaspiro[4.4]nonane-1,3-dione
SMILESO=C1CC2(CCCC2)C(=O)N1Cc1ncn[nH]1
InChIInChI=1S/C11H14N4O2/c16-9-5-11(3-1-2-4-11)10(17)15(9)6-8-12-7-13-14-8/h7H,1-6H2,(H,12,13,14)
InChIKeyCTZJNPOIXFOTJX-UHFFFAOYSA-N
XLogP0.62
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-ylmethyl)-2-azaspiro[4.4]nonane-1,3-dione?
The IUPAC name of 2-(1H-1,2,4-triazol-5-ylmethyl)-2-azaspiro[4.4]nonane-1,3-dione (CID 54880589) is 2-(1H-1,2,4-triazol-5-ylmethyl)-2-azaspiro[4.4]nonane-1,3-dione.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-ylmethyl)-2-azaspiro[4.4]nonane-1,3-dione?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-ylmethyl)-2-azaspiro[4.4]nonane-1,3-dione is O=C1CC2(CCCC2)C(=O)N1Cc1ncn[nH]1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-ylmethyl)-2-azaspiro[4.4]nonane-1,3-dione?
The InChIKey is CTZJNPOIXFOTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c16-9-5-11(3-1-2-4-11)10(17)15(9)6-8-12-7-13-14-8/h7H,1-6H2,(H,12,13,14).
What are the key properties of 2-(1H-1,2,4-triazol-5-ylmethyl)-2-azaspiro[4.4]nonane-1,3-dione?
2-(1H-1,2,4-triazol-5-ylmethyl)-2-azaspiro[4.4]nonane-1,3-dione has a molecular weight of 234.26 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-ylmethyl)-2-azaspiro[4.4]nonane-1,3-dione is sourced from PubChem (CID 54880589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).