4-methyl-3-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazole

C5H6F3N3S — CID 126996416

IUPAC4-methyl-3-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazole
SMILESCn1cnnc1SCC(F)(F)F
InChIInChI=1S/C5H6F3N3S/c1-11-3-9-10-4(11)12-2-5(6,7)8/h3H,2H2,1H3
InChIKeyWFVWXGDRMZRHND-UHFFFAOYSA-N
MW197.19 g/mol
LogP1.47
Rot. Bonds2

About 4-methyl-3-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazole

4-methyl-3-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazole (PubChem CID 126996416) has the molecular formula C5H6F3N3S and a molecular weight of 197.19 g/mol. Its IUPAC name is 4-methyl-3-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazole
PubChem CID126996416
Molecular FormulaC5H6F3N3S
Molecular Weight197.19 g/mol
Exact Mass197.02
IUPAC Name4-methyl-3-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazole
SMILESCn1cnnc1SCC(F)(F)F
InChIInChI=1S/C5H6F3N3S/c1-11-3-9-10-4(11)12-2-5(6,7)8/h3H,2H2,1H3
InChIKeyWFVWXGDRMZRHND-UHFFFAOYSA-N
XLogP1.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazole (CID 126996416) is 4-methyl-3-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazole is Cn1cnnc1SCC(F)(F)F.
What is the InChIKey of 4-methyl-3-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazole?
The InChIKey is WFVWXGDRMZRHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3S/c1-11-3-9-10-4(11)12-2-5(6,7)8/h3H,2H2,1H3.
What are the key properties of 4-methyl-3-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazole?
4-methyl-3-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazole has a molecular weight of 197.19 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 126996416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).