2-benzyl-1,2,4-triazinane-3,5,6-trione

C10H9N3O3 — CID 73295541

IUPAC2-benzyl-1,2,4-triazinane-3,5,6-trione
SMILESO=c1[nH]c(=O)n(Cc2ccccc2)[nH]c1=O
InChIInChI=1S/C10H9N3O3/c14-8-9(15)12-13(10(16)11-8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,12,15)(H,11,14,16)
InChIKeyVEUFSNSHVIITJE-UHFFFAOYSA-N
MW219.20 g/mol
LogP-0.73
Rot. Bonds2

About 2-benzyl-1,2,4-triazinane-3,5,6-trione

2-benzyl-1,2,4-triazinane-3,5,6-trione (PubChem CID 73295541) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is 2-benzyl-1,2,4-triazinane-3,5,6-trione.

Molecular Properties

Compound Name2-benzyl-1,2,4-triazinane-3,5,6-trione
PubChem CID73295541
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC Name2-benzyl-1,2,4-triazinane-3,5,6-trione
SMILESO=c1[nH]c(=O)n(Cc2ccccc2)[nH]c1=O
InChIInChI=1S/C10H9N3O3/c14-8-9(15)12-13(10(16)11-8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,12,15)(H,11,14,16)
InChIKeyVEUFSNSHVIITJE-UHFFFAOYSA-N
XLogP-0.73
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,2,4-triazinane-3,5,6-trione?
The IUPAC name of 2-benzyl-1,2,4-triazinane-3,5,6-trione (CID 73295541) is 2-benzyl-1,2,4-triazinane-3,5,6-trione.
What is the SMILES notation for 2-benzyl-1,2,4-triazinane-3,5,6-trione?
The canonical SMILES for 2-benzyl-1,2,4-triazinane-3,5,6-trione is O=c1[nH]c(=O)n(Cc2ccccc2)[nH]c1=O.
What is the InChIKey of 2-benzyl-1,2,4-triazinane-3,5,6-trione?
The InChIKey is VEUFSNSHVIITJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3/c14-8-9(15)12-13(10(16)11-8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,12,15)(H,11,14,16).
What are the key properties of 2-benzyl-1,2,4-triazinane-3,5,6-trione?
2-benzyl-1,2,4-triazinane-3,5,6-trione has a molecular weight of 219.20 g/mol, XLogP of -0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,2,4-triazinane-3,5,6-trione is sourced from PubChem (CID 73295541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).