6-pentyl-2H-1,2,4-triazine-3,5-dione

C8H13N3O2 — CID 45071934

IUPAC6-pentyl-2H-1,2,4-triazine-3,5-dione
SMILESCCCCCc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H13N3O2/c1-2-3-4-5-6-7(12)9-8(13)11-10-6/h2-5H2,1H3,(H2,9,11,12,13)
InChIKeyGZPLKGBFEYEFLF-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.19
Rot. Bonds4

About 6-pentyl-2H-1,2,4-triazine-3,5-dione

6-pentyl-2H-1,2,4-triazine-3,5-dione (PubChem CID 45071934) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 6-pentyl-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-pentyl-2H-1,2,4-triazine-3,5-dione
PubChem CID45071934
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name6-pentyl-2H-1,2,4-triazine-3,5-dione
SMILESCCCCCc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H13N3O2/c1-2-3-4-5-6-7(12)9-8(13)11-10-6/h2-5H2,1H3,(H2,9,11,12,13)
InChIKeyGZPLKGBFEYEFLF-UHFFFAOYSA-N
XLogP0.19
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-pentyl-2H-1,2,4-triazine-3,5-dione 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 6-pentyl-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-pentyl-2H-1,2,4-triazine-3,5-dione (CID 45071934) is 6-pentyl-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-pentyl-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-pentyl-2H-1,2,4-triazine-3,5-dione is CCCCCc1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of 6-pentyl-2H-1,2,4-triazine-3,5-dione?
The InChIKey is GZPLKGBFEYEFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-2-3-4-5-6-7(12)9-8(13)11-10-6/h2-5H2,1H3,(H2,9,11,12,13).
What are the key properties of 6-pentyl-2H-1,2,4-triazine-3,5-dione?
6-pentyl-2H-1,2,4-triazine-3,5-dione has a molecular weight of 183.21 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentyl-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 45071934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).