[2-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methanol

C6H8F3N3OS — CID 116618007

IUPAC[2-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methanol
SMILESOCc1ncnn1CCSC(F)(F)F
InChIInChI=1S/C6H8F3N3OS/c7-6(8,9)14-2-1-12-5(3-13)10-4-11-12/h4,13H,1-3H2
InChIKeyHEWCGIJRWLJZTG-UHFFFAOYSA-N
MW227.21 g/mol
LogP1.02
Rot. Bonds4

About [2-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methanol

[2-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methanol (PubChem CID 116618007) has the molecular formula C6H8F3N3OS and a molecular weight of 227.21 g/mol. Its IUPAC name is [2-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[2-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methanol
PubChem CID116618007
Molecular FormulaC6H8F3N3OS
Molecular Weight227.21 g/mol
Exact Mass227.03
IUPAC Name[2-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methanol
SMILESOCc1ncnn1CCSC(F)(F)F
InChIInChI=1S/C6H8F3N3OS/c7-6(8,9)14-2-1-12-5(3-13)10-4-11-12/h4,13H,1-3H2
InChIKeyHEWCGIJRWLJZTG-UHFFFAOYSA-N
XLogP1.02
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [2-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methanol (CID 116618007) is [2-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [2-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [2-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methanol is OCc1ncnn1CCSC(F)(F)F.
What is the InChIKey of [2-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methanol?
The InChIKey is HEWCGIJRWLJZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3OS/c7-6(8,9)14-2-1-12-5(3-13)10-4-11-12/h4,13H,1-3H2.
What are the key properties of [2-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methanol?
[2-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methanol has a molecular weight of 227.21 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 116618007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).