2-(3-phenylpropyl)-1,2,4-triazinane-3,5,6-trione

C12H13N3O3 — CID 73295702

IUPAC2-(3-phenylpropyl)-1,2,4-triazinane-3,5,6-trione
SMILESO=c1[nH]c(=O)n(CCCc2ccccc2)[nH]c1=O
InChIInChI=1S/C12H13N3O3/c16-10-11(17)14-15(12(18)13-10)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,14,17)(H,13,16,18)
InChIKeyAFZTWLMBURQCEB-UHFFFAOYSA-N
MW247.25 g/mol
LogP-0.14
Rot. Bonds4

About 2-(3-phenylpropyl)-1,2,4-triazinane-3,5,6-trione

2-(3-phenylpropyl)-1,2,4-triazinane-3,5,6-trione (PubChem CID 73295702) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-(3-phenylpropyl)-1,2,4-triazinane-3,5,6-trione.

Molecular Properties

Compound Name2-(3-phenylpropyl)-1,2,4-triazinane-3,5,6-trione
PubChem CID73295702
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-(3-phenylpropyl)-1,2,4-triazinane-3,5,6-trione
SMILESO=c1[nH]c(=O)n(CCCc2ccccc2)[nH]c1=O
InChIInChI=1S/C12H13N3O3/c16-10-11(17)14-15(12(18)13-10)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,14,17)(H,13,16,18)
InChIKeyAFZTWLMBURQCEB-UHFFFAOYSA-N
XLogP-0.14
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-0.14
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-(3-phenylpropyl)-1,2,4-triazinane-3,5,6-trione?
The IUPAC name of 2-(3-phenylpropyl)-1,2,4-triazinane-3,5,6-trione (CID 73295702) is 2-(3-phenylpropyl)-1,2,4-triazinane-3,5,6-trione.
What is the SMILES notation for 2-(3-phenylpropyl)-1,2,4-triazinane-3,5,6-trione?
The canonical SMILES for 2-(3-phenylpropyl)-1,2,4-triazinane-3,5,6-trione is O=c1[nH]c(=O)n(CCCc2ccccc2)[nH]c1=O.
What is the InChIKey of 2-(3-phenylpropyl)-1,2,4-triazinane-3,5,6-trione?
The InChIKey is AFZTWLMBURQCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c16-10-11(17)14-15(12(18)13-10)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,14,17)(H,13,16,18).
What are the key properties of 2-(3-phenylpropyl)-1,2,4-triazinane-3,5,6-trione?
2-(3-phenylpropyl)-1,2,4-triazinane-3,5,6-trione has a molecular weight of 247.25 g/mol, XLogP of -0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylpropyl)-1,2,4-triazinane-3,5,6-trione is sourced from PubChem (CID 73295702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).