8-bromo-4-chloro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine

C6H4BrClN4S — CID 12916121

IUPAC8-bromo-4-chloro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine
SMILESCSc1nc(Cl)n2ncc(Br)c2n1
InChIInChI=1S/C6H4BrClN4S/c1-13-6-10-4-3(7)2-9-12(4)5(8)11-6/h2H,1H3
InChIKeyGREOHWDIFQPWJF-UHFFFAOYSA-N
MW279.55 g/mol
LogP2.26
Rot. Bonds1

About 8-bromo-4-chloro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine

8-bromo-4-chloro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine (PubChem CID 12916121) has the molecular formula C6H4BrClN4S and a molecular weight of 279.55 g/mol. Its IUPAC name is 8-bromo-4-chloro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine.

Molecular Properties

Compound Name8-bromo-4-chloro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine
PubChem CID12916121
Molecular FormulaC6H4BrClN4S
Molecular Weight279.55 g/mol
Exact Mass277.90
IUPAC Name8-bromo-4-chloro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine
SMILESCSc1nc(Cl)n2ncc(Br)c2n1
InChIInChI=1S/C6H4BrClN4S/c1-13-6-10-4-3(7)2-9-12(4)5(8)11-6/h2H,1H3
InChIKeyGREOHWDIFQPWJF-UHFFFAOYSA-N
XLogP2.26
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.55
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-chloro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine?
The IUPAC name of 8-bromo-4-chloro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine (CID 12916121) is 8-bromo-4-chloro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine.
What is the SMILES notation for 8-bromo-4-chloro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine?
The canonical SMILES for 8-bromo-4-chloro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine is CSc1nc(Cl)n2ncc(Br)c2n1.
What is the InChIKey of 8-bromo-4-chloro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine?
The InChIKey is GREOHWDIFQPWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrClN4S/c1-13-6-10-4-3(7)2-9-12(4)5(8)11-6/h2H,1H3.
What are the key properties of 8-bromo-4-chloro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine?
8-bromo-4-chloro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine has a molecular weight of 279.55 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-chloro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine is sourced from PubChem (CID 12916121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).