5-butyl-3-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione

C12H16F3N5O2 — CID 166300000

IUPAC5-butyl-3-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione
SMILESCCCCC1NC(=O)N(Cc2nc(C(F)(F)F)nn2C)C1=O
InChIInChI=1S/C12H16F3N5O2/c1-3-4-5-7-9(21)20(11(22)16-7)6-8-17-10(12(13,14)15)18-19(8)2/h7H,3-6H2,1-2H3,(H,16,22)
InChIKeyLLJZNLCIGHJMHZ-UHFFFAOYSA-N
MW319.29 g/mol
LogP1.44
Rot. Bonds5

About 5-butyl-3-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione

5-butyl-3-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione (PubChem CID 166300000) has the molecular formula C12H16F3N5O2 and a molecular weight of 319.29 g/mol. Its IUPAC name is 5-butyl-3-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-butyl-3-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione
PubChem CID166300000
Molecular FormulaC12H16F3N5O2
Molecular Weight319.29 g/mol
Exact Mass319.13
IUPAC Name5-butyl-3-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione
SMILESCCCCC1NC(=O)N(Cc2nc(C(F)(F)F)nn2C)C1=O
InChIInChI=1S/C12H16F3N5O2/c1-3-4-5-7-9(21)20(11(22)16-7)6-8-17-10(12(13,14)15)18-19(8)2/h7H,3-6H2,1-2H3,(H,16,22)
InChIKeyLLJZNLCIGHJMHZ-UHFFFAOYSA-N
XLogP1.44
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione?
The IUPAC name of 5-butyl-3-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione (CID 166300000) is 5-butyl-3-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-butyl-3-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-butyl-3-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione is CCCCC1NC(=O)N(Cc2nc(C(F)(F)F)nn2C)C1=O.
What is the InChIKey of 5-butyl-3-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione?
The InChIKey is LLJZNLCIGHJMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5O2/c1-3-4-5-7-9(21)20(11(22)16-7)6-8-17-10(12(13,14)15)18-19(8)2/h7H,3-6H2,1-2H3,(H,16,22).
What are the key properties of 5-butyl-3-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione?
5-butyl-3-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione has a molecular weight of 319.29 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 166300000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).