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

C11H13F3N4S — CID 23380630

IUPAC5-methyl-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCc1cnc(SCC(C)C)c2nnc(C(F)(F)F)n12
InChIInChI=1S/C11H13F3N4S/c1-6(2)5-19-9-8-16-17-10(11(12,13)14)18(8)7(3)4-15-9/h4,6H,5H2,1-3H3
InChIKeyCMNPPUOKMUJSIV-UHFFFAOYSA-N
MW290.31 g/mol
LogP3.20
Rot. Bonds3

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

5-methyl-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 23380630) has the molecular formula C11H13F3N4S and a molecular weight of 290.31 g/mol. Its IUPAC name is 5-methyl-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name5-methyl-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID23380630
Molecular FormulaC11H13F3N4S
Molecular Weight290.31 g/mol
Exact Mass290.08
IUPAC Name5-methyl-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCc1cnc(SCC(C)C)c2nnc(C(F)(F)F)n12
InChIInChI=1S/C11H13F3N4S/c1-6(2)5-19-9-8-16-17-10(11(12,13)14)18(8)7(3)4-15-9/h4,6H,5H2,1-3H3
InChIKeyCMNPPUOKMUJSIV-UHFFFAOYSA-N
XLogP3.20
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 5-methyl-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine (CID 23380630) is 5-methyl-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 5-methyl-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 5-methyl-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine is Cc1cnc(SCC(C)C)c2nnc(C(F)(F)F)n12.
What is the InChIKey of 5-methyl-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is CMNPPUOKMUJSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4S/c1-6(2)5-19-9-8-16-17-10(11(12,13)14)18(8)7(3)4-15-9/h4,6H,5H2,1-3H3.
What are the key properties of 5-methyl-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine?
5-methyl-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 290.31 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 23380630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).