3-(4-benzoyl-3,5-dioxo-1,2,4-triazin-2-yl)propanal

C13H11N3O4 — CID 87531108

IUPAC3-(4-benzoyl-3,5-dioxo-1,2,4-triazin-2-yl)propanal
SMILESO=CCCn1ncc(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C13H11N3O4/c17-8-4-7-15-13(20)16(11(18)9-14-15)12(19)10-5-2-1-3-6-10/h1-3,5-6,8-9H,4,7H2
InChIKeyNAPGAMYISVDWLH-UHFFFAOYSA-N
MW273.25 g/mol
LogP-0.32
Rot. Bonds4

About 3-(4-benzoyl-3,5-dioxo-1,2,4-triazin-2-yl)propanal

3-(4-benzoyl-3,5-dioxo-1,2,4-triazin-2-yl)propanal (PubChem CID 87531108) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is 3-(4-benzoyl-3,5-dioxo-1,2,4-triazin-2-yl)propanal.

Molecular Properties

Compound Name3-(4-benzoyl-3,5-dioxo-1,2,4-triazin-2-yl)propanal
PubChem CID87531108
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Name3-(4-benzoyl-3,5-dioxo-1,2,4-triazin-2-yl)propanal
SMILESO=CCCn1ncc(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C13H11N3O4/c17-8-4-7-15-13(20)16(11(18)9-14-15)12(19)10-5-2-1-3-6-10/h1-3,5-6,8-9H,4,7H2
InChIKeyNAPGAMYISVDWLH-UHFFFAOYSA-N
XLogP-0.32
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzoyl-3,5-dioxo-1,2,4-triazin-2-yl)propanal?
The IUPAC name of 3-(4-benzoyl-3,5-dioxo-1,2,4-triazin-2-yl)propanal (CID 87531108) is 3-(4-benzoyl-3,5-dioxo-1,2,4-triazin-2-yl)propanal.
What is the SMILES notation for 3-(4-benzoyl-3,5-dioxo-1,2,4-triazin-2-yl)propanal?
The canonical SMILES for 3-(4-benzoyl-3,5-dioxo-1,2,4-triazin-2-yl)propanal is O=CCCn1ncc(=O)n(C(=O)c2ccccc2)c1=O.
What is the InChIKey of 3-(4-benzoyl-3,5-dioxo-1,2,4-triazin-2-yl)propanal?
The InChIKey is NAPGAMYISVDWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c17-8-4-7-15-13(20)16(11(18)9-14-15)12(19)10-5-2-1-3-6-10/h1-3,5-6,8-9H,4,7H2.
What are the key properties of 3-(4-benzoyl-3,5-dioxo-1,2,4-triazin-2-yl)propanal?
3-(4-benzoyl-3,5-dioxo-1,2,4-triazin-2-yl)propanal has a molecular weight of 273.25 g/mol, XLogP of -0.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzoyl-3,5-dioxo-1,2,4-triazin-2-yl)propanal is sourced from PubChem (CID 87531108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).