4-(4-tert-butylphenyl)-1,2,4-triazolidine-3,5-dione

C12H15N3O2 — CID 10988160

IUPAC4-(4-tert-butylphenyl)-1,2,4-triazolidine-3,5-dione
SMILESCC(C)(C)c1ccc(-n2c(=O)[nH][nH]c2=O)cc1
InChIInChI=1S/C12H15N3O2/c1-12(2,3)8-4-6-9(7-5-8)15-10(16)13-14-11(15)17/h4-7H,1-3H3,(H,13,16)(H,14,17)
InChIKeyVBTCSVXIAJOQGA-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.15
Rot. Bonds1

About 4-(4-tert-butylphenyl)-1,2,4-triazolidine-3,5-dione

4-(4-tert-butylphenyl)-1,2,4-triazolidine-3,5-dione (PubChem CID 10988160) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-1,2,4-triazolidine-3,5-dione
PubChem CID10988160
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name4-(4-tert-butylphenyl)-1,2,4-triazolidine-3,5-dione
SMILESCC(C)(C)c1ccc(-n2c(=O)[nH][nH]c2=O)cc1
InChIInChI=1S/C12H15N3O2/c1-12(2,3)8-4-6-9(7-5-8)15-10(16)13-14-11(15)17/h4-7H,1-3H3,(H,13,16)(H,14,17)
InChIKeyVBTCSVXIAJOQGA-UHFFFAOYSA-N
XLogP1.15
TPSA70.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 4-(4-tert-butylphenyl)-1,2,4-triazolidine-3,5-dione (CID 10988160) is 4-(4-tert-butylphenyl)-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 4-(4-tert-butylphenyl)-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 4-(4-tert-butylphenyl)-1,2,4-triazolidine-3,5-dione is CC(C)(C)c1ccc(-n2c(=O)[nH][nH]c2=O)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-1,2,4-triazolidine-3,5-dione?
The InChIKey is VBTCSVXIAJOQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-12(2,3)8-4-6-9(7-5-8)15-10(16)13-14-11(15)17/h4-7H,1-3H3,(H,13,16)(H,14,17).
What are the key properties of 4-(4-tert-butylphenyl)-1,2,4-triazolidine-3,5-dione?
4-(4-tert-butylphenyl)-1,2,4-triazolidine-3,5-dione has a molecular weight of 233.27 g/mol, XLogP of 1.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 10988160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).