5-bromo-3,6-dihydropyrazolo[3,4-d]triazin-4-one

C4H2BrN5O — CID 135833387

IUPAC5-bromo-3,6-dihydropyrazolo[3,4-d]triazin-4-one
SMILESO=c1[nH]nnc2n[nH]c(Br)c12
InChIInChI=1S/C4H2BrN5O/c5-2-1-3(7-6-2)8-10-9-4(1)11/h(H2,6,7,8,9,11)
InChIKeyHYRNCRWAHSCTLR-UHFFFAOYSA-N
MW216.00 g/mol
LogP-0.20
Rot. Bonds

About 5-bromo-3,6-dihydropyrazolo[3,4-d]triazin-4-one

5-bromo-3,6-dihydropyrazolo[3,4-d]triazin-4-one (PubChem CID 135833387) has the molecular formula C4H2BrN5O and a molecular weight of 216.00 g/mol. Its IUPAC name is 5-bromo-3,6-dihydropyrazolo[3,4-d]triazin-4-one.

Molecular Properties

Compound Name5-bromo-3,6-dihydropyrazolo[3,4-d]triazin-4-one
PubChem CID135833387
Molecular FormulaC4H2BrN5O
Molecular Weight216.00 g/mol
Exact Mass214.94
IUPAC Name5-bromo-3,6-dihydropyrazolo[3,4-d]triazin-4-one
SMILESO=c1[nH]nnc2n[nH]c(Br)c12
InChIInChI=1S/C4H2BrN5O/c5-2-1-3(7-6-2)8-10-9-4(1)11/h(H2,6,7,8,9,11)
InChIKeyHYRNCRWAHSCTLR-UHFFFAOYSA-N
XLogP-0.20
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.00
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,6-dihydropyrazolo[3,4-d]triazin-4-one?
The IUPAC name of 5-bromo-3,6-dihydropyrazolo[3,4-d]triazin-4-one (CID 135833387) is 5-bromo-3,6-dihydropyrazolo[3,4-d]triazin-4-one.
What is the SMILES notation for 5-bromo-3,6-dihydropyrazolo[3,4-d]triazin-4-one?
The canonical SMILES for 5-bromo-3,6-dihydropyrazolo[3,4-d]triazin-4-one is O=c1[nH]nnc2n[nH]c(Br)c12.
What is the InChIKey of 5-bromo-3,6-dihydropyrazolo[3,4-d]triazin-4-one?
The InChIKey is HYRNCRWAHSCTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2BrN5O/c5-2-1-3(7-6-2)8-10-9-4(1)11/h(H2,6,7,8,9,11).
What are the key properties of 5-bromo-3,6-dihydropyrazolo[3,4-d]triazin-4-one?
5-bromo-3,6-dihydropyrazolo[3,4-d]triazin-4-one has a molecular weight of 216.00 g/mol, XLogP of -0.20, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3,6-dihydropyrazolo[3,4-d]triazin-4-one is sourced from PubChem (CID 135833387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).