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

C9H15N3O2 — CID 77230214

IUPAC6-hexyl-2H-1,2,4-triazine-3,5-dione
SMILESCCCCCCc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H15N3O2/c1-2-3-4-5-6-7-8(13)10-9(14)12-11-7/h2-6H2,1H3,(H2,10,12,13,14)
InChIKeyUYTZJRSLMDWASR-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.58
Rot. Bonds5

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

6-hexyl-2H-1,2,4-triazine-3,5-dione (PubChem CID 77230214) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 6-hexyl-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-hexyl-2H-1,2,4-triazine-3,5-dione
PubChem CID77230214
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name6-hexyl-2H-1,2,4-triazine-3,5-dione
SMILESCCCCCCc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H15N3O2/c1-2-3-4-5-6-7-8(13)10-9(14)12-11-7/h2-6H2,1H3,(H2,10,12,13,14)
InChIKeyUYTZJRSLMDWASR-UHFFFAOYSA-N
XLogP0.58
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hexyl-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-hexyl-2H-1,2,4-triazine-3,5-dione (CID 77230214) is 6-hexyl-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-hexyl-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-hexyl-2H-1,2,4-triazine-3,5-dione is CCCCCCc1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of 6-hexyl-2H-1,2,4-triazine-3,5-dione?
The InChIKey is UYTZJRSLMDWASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-2-3-4-5-6-7-8(13)10-9(14)12-11-7/h2-6H2,1H3,(H2,10,12,13,14).
What are the key properties of 6-hexyl-2H-1,2,4-triazine-3,5-dione?
6-hexyl-2H-1,2,4-triazine-3,5-dione has a molecular weight of 197.24 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 77230214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).