5-(bromomethyl)-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine

C11H12BrF3N4S — CID 23380606

IUPAC5-(bromomethyl)-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC(C)CSc1ncc(CBr)n2c(C(F)(F)F)nnc12
InChIInChI=1S/C11H12BrF3N4S/c1-6(2)5-20-9-8-17-18-10(11(13,14)15)19(8)7(3-12)4-16-9/h4,6H,3,5H2,1-2H3
InChIKeyQMYZOCNIPMFZRX-UHFFFAOYSA-N
MW369.21 g/mol
LogP3.79
Rot. Bonds4

About 5-(bromomethyl)-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine

5-(bromomethyl)-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 23380606) has the molecular formula C11H12BrF3N4S and a molecular weight of 369.21 g/mol. Its IUPAC name is 5-(bromomethyl)-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name5-(bromomethyl)-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID23380606
Molecular FormulaC11H12BrF3N4S
Molecular Weight369.21 g/mol
Exact Mass367.99
IUPAC Name5-(bromomethyl)-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC(C)CSc1ncc(CBr)n2c(C(F)(F)F)nnc12
InChIInChI=1S/C11H12BrF3N4S/c1-6(2)5-20-9-8-17-18-10(11(13,14)15)19(8)7(3-12)4-16-9/h4,6H,3,5H2,1-2H3
InChIKeyQMYZOCNIPMFZRX-UHFFFAOYSA-N
XLogP3.79
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.21
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 5-(bromomethyl)-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine (CID 23380606) is 5-(bromomethyl)-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 5-(bromomethyl)-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 5-(bromomethyl)-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine is CC(C)CSc1ncc(CBr)n2c(C(F)(F)F)nnc12.
What is the InChIKey of 5-(bromomethyl)-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is QMYZOCNIPMFZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3N4S/c1-6(2)5-20-9-8-17-18-10(11(13,14)15)19(8)7(3-12)4-16-9/h4,6H,3,5H2,1-2H3.
What are the key properties of 5-(bromomethyl)-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine?
5-(bromomethyl)-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 369.21 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 23380606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).