1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4,5-trione

C8H9N5O3 — CID 62118876

IUPAC1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4,5-trione
SMILESCC(c1nncn1C)N1C(=O)NC(=O)C1=O
InChIInChI=1S/C8H9N5O3/c1-4(5-11-9-3-12(5)2)13-7(15)6(14)10-8(13)16/h3-4H,1-2H3,(H,10,14,16)
InChIKeyYSILUKUQWCMHMS-UHFFFAOYSA-N
MW223.19 g/mol
LogP-1.05
Rot. Bonds2

About 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4,5-trione

1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4,5-trione (PubChem CID 62118876) has the molecular formula C8H9N5O3 and a molecular weight of 223.19 g/mol. Its IUPAC name is 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4,5-trione
PubChem CID62118876
Molecular FormulaC8H9N5O3
Molecular Weight223.19 g/mol
Exact Mass223.07
IUPAC Name1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4,5-trione
SMILESCC(c1nncn1C)N1C(=O)NC(=O)C1=O
InChIInChI=1S/C8H9N5O3/c1-4(5-11-9-3-12(5)2)13-7(15)6(14)10-8(13)16/h3-4H,1-2H3,(H,10,14,16)
InChIKeyYSILUKUQWCMHMS-UHFFFAOYSA-N
XLogP-1.05
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 5-1.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4,5-trione?
The IUPAC name of 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4,5-trione (CID 62118876) is 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4,5-trione?
The canonical SMILES for 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4,5-trione is CC(c1nncn1C)N1C(=O)NC(=O)C1=O.
What is the InChIKey of 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4,5-trione?
The InChIKey is YSILUKUQWCMHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O3/c1-4(5-11-9-3-12(5)2)13-7(15)6(14)10-8(13)16/h3-4H,1-2H3,(H,10,14,16).
What are the key properties of 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4,5-trione?
1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4,5-trione has a molecular weight of 223.19 g/mol, XLogP of -1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 62118876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).