1-[2-[1-(5,5-dimethylhexyl)triazol-4-yl]ethyl]-3-methylpyrrolidine-2,5-dione

C17H28N4O2 — CID 166462563

IUPAC1-[2-[1-(5,5-dimethylhexyl)triazol-4-yl]ethyl]-3-methylpyrrolidine-2,5-dione
SMILESCC1CC(=O)N(CCc2cn(CCCCC(C)(C)C)nn2)C1=O
InChIInChI=1S/C17H28N4O2/c1-13-11-15(22)21(16(13)23)10-7-14-12-20(19-18-14)9-6-5-8-17(2,3)4/h12-13H,5-11H2,1-4H3
InChIKeyBBALEZYNVVBLGW-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.43
Rot. Bonds7

About 1-[2-[1-(5,5-dimethylhexyl)triazol-4-yl]ethyl]-3-methylpyrrolidine-2,5-dione

1-[2-[1-(5,5-dimethylhexyl)triazol-4-yl]ethyl]-3-methylpyrrolidine-2,5-dione (PubChem CID 166462563) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-[2-[1-(5,5-dimethylhexyl)triazol-4-yl]ethyl]-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[1-(5,5-dimethylhexyl)triazol-4-yl]ethyl]-3-methylpyrrolidine-2,5-dione
PubChem CID166462563
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name1-[2-[1-(5,5-dimethylhexyl)triazol-4-yl]ethyl]-3-methylpyrrolidine-2,5-dione
SMILESCC1CC(=O)N(CCc2cn(CCCCC(C)(C)C)nn2)C1=O
InChIInChI=1S/C17H28N4O2/c1-13-11-15(22)21(16(13)23)10-7-14-12-20(19-18-14)9-6-5-8-17(2,3)4/h12-13H,5-11H2,1-4H3
InChIKeyBBALEZYNVVBLGW-UHFFFAOYSA-N
XLogP2.43
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(5,5-dimethylhexyl)triazol-4-yl]ethyl]-3-methylpyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[1-(5,5-dimethylhexyl)triazol-4-yl]ethyl]-3-methylpyrrolidine-2,5-dione (CID 166462563) is 1-[2-[1-(5,5-dimethylhexyl)triazol-4-yl]ethyl]-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[1-(5,5-dimethylhexyl)triazol-4-yl]ethyl]-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[1-(5,5-dimethylhexyl)triazol-4-yl]ethyl]-3-methylpyrrolidine-2,5-dione is CC1CC(=O)N(CCc2cn(CCCCC(C)(C)C)nn2)C1=O.
What is the InChIKey of 1-[2-[1-(5,5-dimethylhexyl)triazol-4-yl]ethyl]-3-methylpyrrolidine-2,5-dione?
The InChIKey is BBALEZYNVVBLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-13-11-15(22)21(16(13)23)10-7-14-12-20(19-18-14)9-6-5-8-17(2,3)4/h12-13H,5-11H2,1-4H3.
What are the key properties of 1-[2-[1-(5,5-dimethylhexyl)triazol-4-yl]ethyl]-3-methylpyrrolidine-2,5-dione?
1-[2-[1-(5,5-dimethylhexyl)triazol-4-yl]ethyl]-3-methylpyrrolidine-2,5-dione has a molecular weight of 320.44 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(5,5-dimethylhexyl)triazol-4-yl]ethyl]-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 166462563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).