1-[(2-tert-butyl-1,3-oxazol-5-yl)methyl]-4-phenyl-1,2,4-triazolidine-3,5-dione

C16H18N4O3 — CID 102289139

IUPAC1-[(2-tert-butyl-1,3-oxazol-5-yl)methyl]-4-phenyl-1,2,4-triazolidine-3,5-dione
SMILESCC(C)(C)c1ncc(Cn2[nH]c(=O)n(-c3ccccc3)c2=O)o1
InChIInChI=1S/C16H18N4O3/c1-16(2,3)13-17-9-12(23-13)10-19-15(22)20(14(21)18-19)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,18,21)
InChIKeyQRWKVMMFFALJBH-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.66
Rot. Bonds3

About 1-[(2-tert-butyl-1,3-oxazol-5-yl)methyl]-4-phenyl-1,2,4-triazolidine-3,5-dione

1-[(2-tert-butyl-1,3-oxazol-5-yl)methyl]-4-phenyl-1,2,4-triazolidine-3,5-dione (PubChem CID 102289139) has the molecular formula C16H18N4O3 and a molecular weight of 314.34 g/mol. Its IUPAC name is 1-[(2-tert-butyl-1,3-oxazol-5-yl)methyl]-4-phenyl-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name1-[(2-tert-butyl-1,3-oxazol-5-yl)methyl]-4-phenyl-1,2,4-triazolidine-3,5-dione
PubChem CID102289139
Molecular FormulaC16H18N4O3
Molecular Weight314.34 g/mol
Exact Mass314.14
IUPAC Name1-[(2-tert-butyl-1,3-oxazol-5-yl)methyl]-4-phenyl-1,2,4-triazolidine-3,5-dione
SMILESCC(C)(C)c1ncc(Cn2[nH]c(=O)n(-c3ccccc3)c2=O)o1
InChIInChI=1S/C16H18N4O3/c1-16(2,3)13-17-9-12(23-13)10-19-15(22)20(14(21)18-19)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,18,21)
InChIKeyQRWKVMMFFALJBH-UHFFFAOYSA-N
XLogP1.66
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyl-1,3-oxazol-5-yl)methyl]-4-phenyl-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 1-[(2-tert-butyl-1,3-oxazol-5-yl)methyl]-4-phenyl-1,2,4-triazolidine-3,5-dione (CID 102289139) is 1-[(2-tert-butyl-1,3-oxazol-5-yl)methyl]-4-phenyl-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 1-[(2-tert-butyl-1,3-oxazol-5-yl)methyl]-4-phenyl-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 1-[(2-tert-butyl-1,3-oxazol-5-yl)methyl]-4-phenyl-1,2,4-triazolidine-3,5-dione is CC(C)(C)c1ncc(Cn2[nH]c(=O)n(-c3ccccc3)c2=O)o1.
What is the InChIKey of 1-[(2-tert-butyl-1,3-oxazol-5-yl)methyl]-4-phenyl-1,2,4-triazolidine-3,5-dione?
The InChIKey is QRWKVMMFFALJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-16(2,3)13-17-9-12(23-13)10-19-15(22)20(14(21)18-19)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,18,21).
What are the key properties of 1-[(2-tert-butyl-1,3-oxazol-5-yl)methyl]-4-phenyl-1,2,4-triazolidine-3,5-dione?
1-[(2-tert-butyl-1,3-oxazol-5-yl)methyl]-4-phenyl-1,2,4-triazolidine-3,5-dione has a molecular weight of 314.34 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyl-1,3-oxazol-5-yl)methyl]-4-phenyl-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 102289139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).