1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazole

C5H6F3N3S — CID 116618215

IUPAC1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazole
SMILESFC(F)(F)SCCn1cncn1
InChIInChI=1S/C5H6F3N3S/c6-5(7,8)12-2-1-11-4-9-3-10-11/h3-4H,1-2H2
InChIKeyYWCJSYJOTYADEC-UHFFFAOYSA-N
MW197.19 g/mol
LogP1.53
Rot. Bonds3

About 1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazole

1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazole (PubChem CID 116618215) has the molecular formula C5H6F3N3S and a molecular weight of 197.19 g/mol. Its IUPAC name is 1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazole
PubChem CID116618215
Molecular FormulaC5H6F3N3S
Molecular Weight197.19 g/mol
Exact Mass197.02
IUPAC Name1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazole
SMILESFC(F)(F)SCCn1cncn1
InChIInChI=1S/C5H6F3N3S/c6-5(7,8)12-2-1-11-4-9-3-10-11/h3-4H,1-2H2
InChIKeyYWCJSYJOTYADEC-UHFFFAOYSA-N
XLogP1.53
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazole?
The IUPAC name of 1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazole (CID 116618215) is 1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazole is FC(F)(F)SCCn1cncn1.
What is the InChIKey of 1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazole?
The InChIKey is YWCJSYJOTYADEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3S/c6-5(7,8)12-2-1-11-4-9-3-10-11/h3-4H,1-2H2.
What are the key properties of 1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazole?
1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazole has a molecular weight of 197.19 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazole is sourced from PubChem (CID 116618215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).