5-bromo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C6H4BrN3O — CID 135742063

IUPAC5-bromo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1[nH]cnn2ccc(Br)c12
InChIInChI=1S/C6H4BrN3O/c7-4-1-2-10-5(4)6(11)8-3-9-10/h1-3H,(H,8,9,11)
InChIKeyQLJWEBUUMZXTAL-UHFFFAOYSA-N
MW214.02 g/mol
LogP0.79
Rot. Bonds

About 5-bromo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

5-bromo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 135742063) has the molecular formula C6H4BrN3O and a molecular weight of 214.02 g/mol. Its IUPAC name is 5-bromo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-bromo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID135742063
Molecular FormulaC6H4BrN3O
Molecular Weight214.02 g/mol
Exact Mass212.95
IUPAC Name5-bromo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1[nH]cnn2ccc(Br)c12
InChIInChI=1S/C6H4BrN3O/c7-4-1-2-10-5(4)6(11)8-3-9-10/h1-3H,(H,8,9,11)
InChIKeyQLJWEBUUMZXTAL-UHFFFAOYSA-N
XLogP0.79
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.02
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-bromo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 135742063) is 5-bromo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-bromo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-bromo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is O=c1[nH]cnn2ccc(Br)c12.
What is the InChIKey of 5-bromo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is QLJWEBUUMZXTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrN3O/c7-4-1-2-10-5(4)6(11)8-3-9-10/h1-3H,(H,8,9,11).
What are the key properties of 5-bromo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
5-bromo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 214.02 g/mol, XLogP of 0.79, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135742063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).