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

C12H16N4O2 — CID 106282470

IUPAC2-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-azaspiro[4.4]nonane-1,3-dione
SMILESCC(c1ncn[nH]1)N1C(=O)CC2(CCCC2)C1=O
InChIInChI=1S/C12H16N4O2/c1-8(10-13-7-14-15-10)16-9(17)6-12(11(16)18)4-2-3-5-12/h7-8H,2-6H2,1H3,(H,13,14,15)
InChIKeyJWLHSMXZQANUCK-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.18
Rot. Bonds2

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

2-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-azaspiro[4.4]nonane-1,3-dione (PubChem CID 106282470) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-azaspiro[4.4]nonane-1,3-dione.

Molecular Properties

Compound Name2-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-azaspiro[4.4]nonane-1,3-dione
PubChem CID106282470
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name2-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-azaspiro[4.4]nonane-1,3-dione
SMILESCC(c1ncn[nH]1)N1C(=O)CC2(CCCC2)C1=O
InChIInChI=1S/C12H16N4O2/c1-8(10-13-7-14-15-10)16-9(17)6-12(11(16)18)4-2-3-5-12/h7-8H,2-6H2,1H3,(H,13,14,15)
InChIKeyJWLHSMXZQANUCK-UHFFFAOYSA-N
XLogP1.18
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-azaspiro[4.4]nonane-1,3-dione with MolForge

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Related Compounds

2-(1H-1,2,4-triazol-5-ylmethyl)-2-azaspiro[4.4]nonane-1,3-dione
CID 54880589
2-[(2R)-1-hydroxypropan-2-yl]-2-azaspiro[4.6]undecane-1,3-dione
CID 79028131
2-(1-hydroxy-3-methylbutan-2-yl)-2-azaspiro[4.6]undecane-1,3-dione
CID 79244706
2-[1-(3-bromophenyl)ethyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 60977143
2-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)propanenitrile
CID 54904488
5-propan-2-yl-1H-1,2,4-triazole
CID 165097993
2-(1-piperidin-4-ylethyl)-2-azaspiro[4.5]decane-1,3-dione
CID 43523550
2-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)butanenitrile
CID 61122730
3-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)pentanenitrile
CID 62646183
9-propan-2-yl-7,9-diazaspiro[4.5]decane-8,10-dione
CID 115434502
2-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)hexanoic acid
CID 43470102
2-(1H-pyrazol-4-yl)-2-azaspiro[4.4]nonane-1,3-dione;hydrochloride
CID 47002477

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-azaspiro[4.4]nonane-1,3-dione?
The IUPAC name of 2-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-azaspiro[4.4]nonane-1,3-dione (CID 106282470) is 2-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-azaspiro[4.4]nonane-1,3-dione.
What is the SMILES notation for 2-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-azaspiro[4.4]nonane-1,3-dione?
The canonical SMILES for 2-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-azaspiro[4.4]nonane-1,3-dione is CC(c1ncn[nH]1)N1C(=O)CC2(CCCC2)C1=O.
What is the InChIKey of 2-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-azaspiro[4.4]nonane-1,3-dione?
The InChIKey is JWLHSMXZQANUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-8(10-13-7-14-15-10)16-9(17)6-12(11(16)18)4-2-3-5-12/h7-8H,2-6H2,1H3,(H,13,14,15).
What are the key properties of 2-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-azaspiro[4.4]nonane-1,3-dione?
2-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-azaspiro[4.4]nonane-1,3-dione has a molecular weight of 248.29 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-azaspiro[4.4]nonane-1,3-dione is sourced from PubChem (CID 106282470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).