3-methylsulfanyl-6-(trifluoromethyl)-5H-pyrazolo[5,1-c][1,2,4]triazole

C6H5F3N4S — CID 22239325

IUPAC3-methylsulfanyl-6-(trifluoromethyl)-5H-pyrazolo[5,1-c][1,2,4]triazole
SMILESCSc1nnc2cc(C(F)(F)F)[nH]n12
InChIInChI=1S/C6H5F3N4S/c1-14-5-11-10-4-2-3(6(7,8)9)12-13(4)5/h2,12H,1H3
InChIKeyMGWGTZUNSLAYEN-UHFFFAOYSA-N
MW222.19 g/mol
LogP1.80
Rot. Bonds1

About 3-methylsulfanyl-6-(trifluoromethyl)-5H-pyrazolo[5,1-c][1,2,4]triazole

3-methylsulfanyl-6-(trifluoromethyl)-5H-pyrazolo[5,1-c][1,2,4]triazole (PubChem CID 22239325) has the molecular formula C6H5F3N4S and a molecular weight of 222.19 g/mol. Its IUPAC name is 3-methylsulfanyl-6-(trifluoromethyl)-5H-pyrazolo[5,1-c][1,2,4]triazole.

Molecular Properties

Compound Name3-methylsulfanyl-6-(trifluoromethyl)-5H-pyrazolo[5,1-c][1,2,4]triazole
PubChem CID22239325
Molecular FormulaC6H5F3N4S
Molecular Weight222.19 g/mol
Exact Mass222.02
IUPAC Name3-methylsulfanyl-6-(trifluoromethyl)-5H-pyrazolo[5,1-c][1,2,4]triazole
SMILESCSc1nnc2cc(C(F)(F)F)[nH]n12
InChIInChI=1S/C6H5F3N4S/c1-14-5-11-10-4-2-3(6(7,8)9)12-13(4)5/h2,12H,1H3
InChIKeyMGWGTZUNSLAYEN-UHFFFAOYSA-N
XLogP1.80
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-6-(trifluoromethyl)-5H-pyrazolo[5,1-c][1,2,4]triazole?
The IUPAC name of 3-methylsulfanyl-6-(trifluoromethyl)-5H-pyrazolo[5,1-c][1,2,4]triazole (CID 22239325) is 3-methylsulfanyl-6-(trifluoromethyl)-5H-pyrazolo[5,1-c][1,2,4]triazole.
What is the SMILES notation for 3-methylsulfanyl-6-(trifluoromethyl)-5H-pyrazolo[5,1-c][1,2,4]triazole?
The canonical SMILES for 3-methylsulfanyl-6-(trifluoromethyl)-5H-pyrazolo[5,1-c][1,2,4]triazole is CSc1nnc2cc(C(F)(F)F)[nH]n12.
What is the InChIKey of 3-methylsulfanyl-6-(trifluoromethyl)-5H-pyrazolo[5,1-c][1,2,4]triazole?
The InChIKey is MGWGTZUNSLAYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N4S/c1-14-5-11-10-4-2-3(6(7,8)9)12-13(4)5/h2,12H,1H3.
What are the key properties of 3-methylsulfanyl-6-(trifluoromethyl)-5H-pyrazolo[5,1-c][1,2,4]triazole?
3-methylsulfanyl-6-(trifluoromethyl)-5H-pyrazolo[5,1-c][1,2,4]triazole has a molecular weight of 222.19 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-6-(trifluoromethyl)-5H-pyrazolo[5,1-c][1,2,4]triazole is sourced from PubChem (CID 22239325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).