8-bromo-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C6H5BrN4OS — CID 135455443

IUPAC8-bromo-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCSc1nc2c(Br)cnn2c(=O)[nH]1
InChIInChI=1S/C6H5BrN4OS/c1-13-5-9-4-3(7)2-8-11(4)6(12)10-5/h2H,1H3,(H,9,10,12)
InChIKeyJAUIVPDBUPYGII-UHFFFAOYSA-N
MW261.10 g/mol
LogP0.90
Rot. Bonds1

About 8-bromo-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

8-bromo-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 135455443) has the molecular formula C6H5BrN4OS and a molecular weight of 261.10 g/mol. Its IUPAC name is 8-bromo-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-bromo-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID135455443
Molecular FormulaC6H5BrN4OS
Molecular Weight261.10 g/mol
Exact Mass259.94
IUPAC Name8-bromo-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCSc1nc2c(Br)cnn2c(=O)[nH]1
InChIInChI=1S/C6H5BrN4OS/c1-13-5-9-4-3(7)2-8-11(4)6(12)10-5/h2H,1H3,(H,9,10,12)
InChIKeyJAUIVPDBUPYGII-UHFFFAOYSA-N
XLogP0.90
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.10
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-bromo-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 135455443) is 8-bromo-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-bromo-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-bromo-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is CSc1nc2c(Br)cnn2c(=O)[nH]1.
What is the InChIKey of 8-bromo-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is JAUIVPDBUPYGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN4OS/c1-13-5-9-4-3(7)2-8-11(4)6(12)10-5/h2H,1H3,(H,9,10,12).
What are the key properties of 8-bromo-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-bromo-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 261.10 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 135455443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).