3-(1H-1,2,4-triazol-5-ylmethyl)-3-azaspiro[5.5]undecane-2,4-dione

C13H18N4O2 — CID 54880588

IUPAC3-(1H-1,2,4-triazol-5-ylmethyl)-3-azaspiro[5.5]undecane-2,4-dione
SMILESO=C1CC2(CCCCC2)CC(=O)N1Cc1ncn[nH]1
InChIInChI=1S/C13H18N4O2/c18-11-6-13(4-2-1-3-5-13)7-12(19)17(11)8-10-14-9-15-16-10/h9H,1-8H2,(H,14,15,16)
InChIKeyVRZXYWMNWUHYMH-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.40
Rot. Bonds2

About 3-(1H-1,2,4-triazol-5-ylmethyl)-3-azaspiro[5.5]undecane-2,4-dione

3-(1H-1,2,4-triazol-5-ylmethyl)-3-azaspiro[5.5]undecane-2,4-dione (PubChem CID 54880588) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-(1H-1,2,4-triazol-5-ylmethyl)-3-azaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name3-(1H-1,2,4-triazol-5-ylmethyl)-3-azaspiro[5.5]undecane-2,4-dione
PubChem CID54880588
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name3-(1H-1,2,4-triazol-5-ylmethyl)-3-azaspiro[5.5]undecane-2,4-dione
SMILESO=C1CC2(CCCCC2)CC(=O)N1Cc1ncn[nH]1
InChIInChI=1S/C13H18N4O2/c18-11-6-13(4-2-1-3-5-13)7-12(19)17(11)8-10-14-9-15-16-10/h9H,1-8H2,(H,14,15,16)
InChIKeyVRZXYWMNWUHYMH-UHFFFAOYSA-N
XLogP1.40
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.40
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 3-(1H-1,2,4-triazol-5-ylmethyl)-3-azaspiro[5.5]undecane-2,4-dione?
The IUPAC name of 3-(1H-1,2,4-triazol-5-ylmethyl)-3-azaspiro[5.5]undecane-2,4-dione (CID 54880588) is 3-(1H-1,2,4-triazol-5-ylmethyl)-3-azaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for 3-(1H-1,2,4-triazol-5-ylmethyl)-3-azaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for 3-(1H-1,2,4-triazol-5-ylmethyl)-3-azaspiro[5.5]undecane-2,4-dione is O=C1CC2(CCCCC2)CC(=O)N1Cc1ncn[nH]1.
What is the InChIKey of 3-(1H-1,2,4-triazol-5-ylmethyl)-3-azaspiro[5.5]undecane-2,4-dione?
The InChIKey is VRZXYWMNWUHYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c18-11-6-13(4-2-1-3-5-13)7-12(19)17(11)8-10-14-9-15-16-10/h9H,1-8H2,(H,14,15,16).
What are the key properties of 3-(1H-1,2,4-triazol-5-ylmethyl)-3-azaspiro[5.5]undecane-2,4-dione?
3-(1H-1,2,4-triazol-5-ylmethyl)-3-azaspiro[5.5]undecane-2,4-dione has a molecular weight of 262.31 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-1,2,4-triazol-5-ylmethyl)-3-azaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 54880588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).