5-[(1-propan-2-yltriazol-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazolidine-2,4-dione

C13H18F3N5O3 — CID 129004218

IUPAC5-[(1-propan-2-yltriazol-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazolidine-2,4-dione
SMILESCC(C)n1cc(CC2NC(=O)N(CCOCC(F)(F)F)C2=O)nn1
InChIInChI=1S/C13H18F3N5O3/c1-8(2)21-6-9(18-19-21)5-10-11(22)20(12(23)17-10)3-4-24-7-13(14,15)16/h6,8,10H,3-5,7H2,1-2H3,(H,17,23)
InChIKeyXTVHEUMZFRVKGQ-UHFFFAOYSA-N
MW349.31 g/mol
LogP0.90
Rot. Bonds7

About 5-[(1-propan-2-yltriazol-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazolidine-2,4-dione

5-[(1-propan-2-yltriazol-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazolidine-2,4-dione (PubChem CID 129004218) has the molecular formula C13H18F3N5O3 and a molecular weight of 349.31 g/mol. Its IUPAC name is 5-[(1-propan-2-yltriazol-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(1-propan-2-yltriazol-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazolidine-2,4-dione
PubChem CID129004218
Molecular FormulaC13H18F3N5O3
Molecular Weight349.31 g/mol
Exact Mass349.14
IUPAC Name5-[(1-propan-2-yltriazol-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazolidine-2,4-dione
SMILESCC(C)n1cc(CC2NC(=O)N(CCOCC(F)(F)F)C2=O)nn1
InChIInChI=1S/C13H18F3N5O3/c1-8(2)21-6-9(18-19-21)5-10-11(22)20(12(23)17-10)3-4-24-7-13(14,15)16/h6,8,10H,3-5,7H2,1-2H3,(H,17,23)
InChIKeyXTVHEUMZFRVKGQ-UHFFFAOYSA-N
XLogP0.90
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-propan-2-yltriazol-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazolidine-2,4-dione?
The IUPAC name of 5-[(1-propan-2-yltriazol-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazolidine-2,4-dione (CID 129004218) is 5-[(1-propan-2-yltriazol-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-[(1-propan-2-yltriazol-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-[(1-propan-2-yltriazol-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazolidine-2,4-dione is CC(C)n1cc(CC2NC(=O)N(CCOCC(F)(F)F)C2=O)nn1.
What is the InChIKey of 5-[(1-propan-2-yltriazol-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazolidine-2,4-dione?
The InChIKey is XTVHEUMZFRVKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5O3/c1-8(2)21-6-9(18-19-21)5-10-11(22)20(12(23)17-10)3-4-24-7-13(14,15)16/h6,8,10H,3-5,7H2,1-2H3,(H,17,23).
What are the key properties of 5-[(1-propan-2-yltriazol-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazolidine-2,4-dione?
5-[(1-propan-2-yltriazol-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazolidine-2,4-dione has a molecular weight of 349.31 g/mol, XLogP of 0.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-propan-2-yltriazol-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 129004218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).