6-bromo-4,5-dihydro-2H-1,2,4-triazin-3-one

C3H4BrN3O — CID 123688698

IUPAC6-bromo-4,5-dihydro-2H-1,2,4-triazin-3-one
SMILESO=C1NCC(Br)=NN1
InChIInChI=1S/C3H4BrN3O/c4-2-1-5-3(8)7-6-2/h1H2,(H2,5,7,8)
InChIKeyFFXYSNLAWNXHSF-UHFFFAOYSA-N
MW177.99 g/mol
LogP0.01
Rot. Bonds

About 6-bromo-4,5-dihydro-2H-1,2,4-triazin-3-one

6-bromo-4,5-dihydro-2H-1,2,4-triazin-3-one (PubChem CID 123688698) has the molecular formula C3H4BrN3O and a molecular weight of 177.99 g/mol. Its IUPAC name is 6-bromo-4,5-dihydro-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name6-bromo-4,5-dihydro-2H-1,2,4-triazin-3-one
PubChem CID123688698
Molecular FormulaC3H4BrN3O
Molecular Weight177.99 g/mol
Exact Mass176.95
IUPAC Name6-bromo-4,5-dihydro-2H-1,2,4-triazin-3-one
SMILESO=C1NCC(Br)=NN1
InChIInChI=1S/C3H4BrN3O/c4-2-1-5-3(8)7-6-2/h1H2,(H2,5,7,8)
InChIKeyFFXYSNLAWNXHSF-UHFFFAOYSA-N
XLogP0.01
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.99
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4,5-dihydro-2H-1,2,4-triazin-3-one?
The IUPAC name of 6-bromo-4,5-dihydro-2H-1,2,4-triazin-3-one (CID 123688698) is 6-bromo-4,5-dihydro-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 6-bromo-4,5-dihydro-2H-1,2,4-triazin-3-one?
The canonical SMILES for 6-bromo-4,5-dihydro-2H-1,2,4-triazin-3-one is O=C1NCC(Br)=NN1.
What is the InChIKey of 6-bromo-4,5-dihydro-2H-1,2,4-triazin-3-one?
The InChIKey is FFXYSNLAWNXHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4BrN3O/c4-2-1-5-3(8)7-6-2/h1H2,(H2,5,7,8).
What are the key properties of 6-bromo-4,5-dihydro-2H-1,2,4-triazin-3-one?
6-bromo-4,5-dihydro-2H-1,2,4-triazin-3-one has a molecular weight of 177.99 g/mol, XLogP of 0.01, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4,5-dihydro-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 123688698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).