6-(1-bromobutyl)-2H-1,2,4-triazine-3,5-dione

C7H10BrN3O2 — CID 68810821

IUPAC6-(1-bromobutyl)-2H-1,2,4-triazine-3,5-dione
SMILESCCCC(Br)c1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C7H10BrN3O2/c1-2-3-4(8)5-6(12)9-7(13)11-10-5/h4H,2-3H2,1H3,(H2,9,11,12,13)
InChIKeyZXLDJFQUBLBCFO-UHFFFAOYSA-N
MW248.08 g/mol
LogP0.69
Rot. Bonds3

About 6-(1-bromobutyl)-2H-1,2,4-triazine-3,5-dione

6-(1-bromobutyl)-2H-1,2,4-triazine-3,5-dione (PubChem CID 68810821) has the molecular formula C7H10BrN3O2 and a molecular weight of 248.08 g/mol. Its IUPAC name is 6-(1-bromobutyl)-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-(1-bromobutyl)-2H-1,2,4-triazine-3,5-dione
PubChem CID68810821
Molecular FormulaC7H10BrN3O2
Molecular Weight248.08 g/mol
Exact Mass247.00
IUPAC Name6-(1-bromobutyl)-2H-1,2,4-triazine-3,5-dione
SMILESCCCC(Br)c1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C7H10BrN3O2/c1-2-3-4(8)5-6(12)9-7(13)11-10-5/h4H,2-3H2,1H3,(H2,9,11,12,13)
InChIKeyZXLDJFQUBLBCFO-UHFFFAOYSA-N
XLogP0.69
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.08
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1-bromobutyl)-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-(1-bromobutyl)-2H-1,2,4-triazine-3,5-dione (CID 68810821) is 6-(1-bromobutyl)-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-(1-bromobutyl)-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-(1-bromobutyl)-2H-1,2,4-triazine-3,5-dione is CCCC(Br)c1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of 6-(1-bromobutyl)-2H-1,2,4-triazine-3,5-dione?
The InChIKey is ZXLDJFQUBLBCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN3O2/c1-2-3-4(8)5-6(12)9-7(13)11-10-5/h4H,2-3H2,1H3,(H2,9,11,12,13).
What are the key properties of 6-(1-bromobutyl)-2H-1,2,4-triazine-3,5-dione?
6-(1-bromobutyl)-2H-1,2,4-triazine-3,5-dione has a molecular weight of 248.08 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-bromobutyl)-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 68810821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).