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

C10H17N3O2 — CID 171384779

IUPAC6-heptyl-2H-1,2,4-triazine-3,5-dione
SMILESCCCCCCCc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C10H17N3O2/c1-2-3-4-5-6-7-8-9(14)11-10(15)13-12-8/h2-7H2,1H3,(H2,11,13,14,15)
InChIKeyLIFLORDSYQRQIY-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.97
Rot. Bonds6

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

6-heptyl-2H-1,2,4-triazine-3,5-dione (PubChem CID 171384779) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 6-heptyl-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-heptyl-2H-1,2,4-triazine-3,5-dione
PubChem CID171384779
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name6-heptyl-2H-1,2,4-triazine-3,5-dione
SMILESCCCCCCCc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C10H17N3O2/c1-2-3-4-5-6-7-8-9(14)11-10(15)13-12-8/h2-7H2,1H3,(H2,11,13,14,15)
InChIKeyLIFLORDSYQRQIY-UHFFFAOYSA-N
XLogP0.97
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.97
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-heptyl-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-heptyl-2H-1,2,4-triazine-3,5-dione (CID 171384779) is 6-heptyl-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-heptyl-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-heptyl-2H-1,2,4-triazine-3,5-dione is CCCCCCCc1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of 6-heptyl-2H-1,2,4-triazine-3,5-dione?
The InChIKey is LIFLORDSYQRQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-2-3-4-5-6-7-8-9(14)11-10(15)13-12-8/h2-7H2,1H3,(H2,11,13,14,15).
What are the key properties of 6-heptyl-2H-1,2,4-triazine-3,5-dione?
6-heptyl-2H-1,2,4-triazine-3,5-dione has a molecular weight of 211.26 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptyl-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 171384779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).