3-(2,2-difluoroethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one

C4H5F2N3OS — CID 137203243

IUPAC3-(2,2-difluoroethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCC(F)F)[nH]1
InChIInChI=1S/C4H5F2N3OS/c5-2(6)1-11-4-7-3(10)8-9-4/h2H,1H2,(H2,7,8,9,10)
InChIKeyXXYVHZAZSYCETA-UHFFFAOYSA-N
MW181.17 g/mol
LogP0.46
Rot. Bonds3

About 3-(2,2-difluoroethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one

3-(2,2-difluoroethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137203243) has the molecular formula C4H5F2N3OS and a molecular weight of 181.17 g/mol. Its IUPAC name is 3-(2,2-difluoroethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2,2-difluoroethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137203243
Molecular FormulaC4H5F2N3OS
Molecular Weight181.17 g/mol
Exact Mass181.01
IUPAC Name3-(2,2-difluoroethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCC(F)F)[nH]1
InChIInChI=1S/C4H5F2N3OS/c5-2(6)1-11-4-7-3(10)8-9-4/h2H,1H2,(H2,7,8,9,10)
InChIKeyXXYVHZAZSYCETA-UHFFFAOYSA-N
XLogP0.46
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(2,2-difluoroethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 137203243) is 3-(2,2-difluoroethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2,2-difluoroethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2,2-difluoroethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(SCC(F)F)[nH]1.
What is the InChIKey of 3-(2,2-difluoroethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is XXYVHZAZSYCETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F2N3OS/c5-2(6)1-11-4-7-3(10)8-9-4/h2H,1H2,(H2,7,8,9,10).
What are the key properties of 3-(2,2-difluoroethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(2,2-difluoroethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 181.17 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137203243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).