3-(4-benzoyl-6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)propanal

C14H13N3O4 — CID 86645644

IUPAC3-(4-benzoyl-6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)propanal
SMILESCc1nn(CCC=O)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C14H13N3O4/c1-10-12(19)17(13(20)11-6-3-2-4-7-11)14(21)16(15-10)8-5-9-18/h2-4,6-7,9H,5,8H2,1H3
InChIKeyQTBFQFNIVLXBIZ-UHFFFAOYSA-N
MW287.27 g/mol
LogP-0.01
Rot. Bonds4

About 3-(4-benzoyl-6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)propanal

3-(4-benzoyl-6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)propanal (PubChem CID 86645644) has the molecular formula C14H13N3O4 and a molecular weight of 287.27 g/mol. Its IUPAC name is 3-(4-benzoyl-6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)propanal.

Molecular Properties

Compound Name3-(4-benzoyl-6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)propanal
PubChem CID86645644
Molecular FormulaC14H13N3O4
Molecular Weight287.27 g/mol
Exact Mass287.09
IUPAC Name3-(4-benzoyl-6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)propanal
SMILESCc1nn(CCC=O)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C14H13N3O4/c1-10-12(19)17(13(20)11-6-3-2-4-7-11)14(21)16(15-10)8-5-9-18/h2-4,6-7,9H,5,8H2,1H3
InChIKeyQTBFQFNIVLXBIZ-UHFFFAOYSA-N
XLogP-0.01
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(4-benzoyl-6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)propanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzoyl-6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)propanal?
The IUPAC name of 3-(4-benzoyl-6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)propanal (CID 86645644) is 3-(4-benzoyl-6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)propanal.
What is the SMILES notation for 3-(4-benzoyl-6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)propanal?
The canonical SMILES for 3-(4-benzoyl-6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)propanal is Cc1nn(CCC=O)c(=O)n(C(=O)c2ccccc2)c1=O.
What is the InChIKey of 3-(4-benzoyl-6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)propanal?
The InChIKey is QTBFQFNIVLXBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-10-12(19)17(13(20)11-6-3-2-4-7-11)14(21)16(15-10)8-5-9-18/h2-4,6-7,9H,5,8H2,1H3.
What are the key properties of 3-(4-benzoyl-6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)propanal?
3-(4-benzoyl-6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)propanal has a molecular weight of 287.27 g/mol, XLogP of -0.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzoyl-6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)propanal is sourced from PubChem (CID 86645644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).