4-hexyl-4H-triazin-5-one

C9H15N3O — CID 150287758

IUPAC4-hexyl-4H-triazin-5-one
SMILESCCCCCCC1N=NN=CC1=O
InChIInChI=1S/C9H15N3O/c1-2-3-4-5-6-8-9(13)7-10-12-11-8/h7-8H,2-6H2,1H3
InChIKeyGGXYYVDFSXTESG-UHFFFAOYSA-N
MW181.24 g/mol
LogP2.35
Rot. Bonds5

About 4-hexyl-4H-triazin-5-one

4-hexyl-4H-triazin-5-one (PubChem CID 150287758) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 4-hexyl-4H-triazin-5-one.

Molecular Properties

Compound Name4-hexyl-4H-triazin-5-one
PubChem CID150287758
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name4-hexyl-4H-triazin-5-one
SMILESCCCCCCC1N=NN=CC1=O
InChIInChI=1S/C9H15N3O/c1-2-3-4-5-6-8-9(13)7-10-12-11-8/h7-8H,2-6H2,1H3
InChIKeyGGXYYVDFSXTESG-UHFFFAOYSA-N
XLogP2.35
TPSA54.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-hexyl-4H-triazin-5-one 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 4-hexyl-4H-triazin-5-one?
The IUPAC name of 4-hexyl-4H-triazin-5-one (CID 150287758) is 4-hexyl-4H-triazin-5-one.
What is the SMILES notation for 4-hexyl-4H-triazin-5-one?
The canonical SMILES for 4-hexyl-4H-triazin-5-one is CCCCCCC1N=NN=CC1=O.
What is the InChIKey of 4-hexyl-4H-triazin-5-one?
The InChIKey is GGXYYVDFSXTESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-2-3-4-5-6-8-9(13)7-10-12-11-8/h7-8H,2-6H2,1H3.
What are the key properties of 4-hexyl-4H-triazin-5-one?
4-hexyl-4H-triazin-5-one has a molecular weight of 181.24 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-4H-triazin-5-one is sourced from PubChem (CID 150287758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).