8-bromo-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione

C5H3BrN4O2 — CID 135473861

IUPAC8-bromo-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione
SMILESO=c1[nH]c(=O)n2ncc(Br)c2[nH]1
InChIInChI=1S/C5H3BrN4O2/c6-2-1-7-10-3(2)8-4(11)9-5(10)12/h1H,(H2,8,9,11,12)
InChIKeyFSWLACCKCVMULY-UHFFFAOYSA-N
MW231.01 g/mol
LogP-0.53
Rot. Bonds

About 8-bromo-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione

8-bromo-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione (PubChem CID 135473861) has the molecular formula C5H3BrN4O2 and a molecular weight of 231.01 g/mol. Its IUPAC name is 8-bromo-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione.

Molecular Properties

Compound Name8-bromo-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione
PubChem CID135473861
Molecular FormulaC5H3BrN4O2
Molecular Weight231.01 g/mol
Exact Mass229.94
IUPAC Name8-bromo-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione
SMILESO=c1[nH]c(=O)n2ncc(Br)c2[nH]1
InChIInChI=1S/C5H3BrN4O2/c6-2-1-7-10-3(2)8-4(11)9-5(10)12/h1H,(H2,8,9,11,12)
InChIKeyFSWLACCKCVMULY-UHFFFAOYSA-N
XLogP-0.53
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.01
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione?
The IUPAC name of 8-bromo-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione (CID 135473861) is 8-bromo-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione.
What is the SMILES notation for 8-bromo-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione?
The canonical SMILES for 8-bromo-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione is O=c1[nH]c(=O)n2ncc(Br)c2[nH]1.
What is the InChIKey of 8-bromo-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione?
The InChIKey is FSWLACCKCVMULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrN4O2/c6-2-1-7-10-3(2)8-4(11)9-5(10)12/h1H,(H2,8,9,11,12).
What are the key properties of 8-bromo-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione?
8-bromo-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione has a molecular weight of 231.01 g/mol, XLogP of -0.53, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione is sourced from PubChem (CID 135473861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).