3-[2-(2,4-difluorophenoxy)ethylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one

C11H11F2N3O2S — CID 175500553

IUPAC3-[2-(2,4-difluorophenoxy)ethylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CSCCOc2ccc(F)cc2F)[nH]1
InChIInChI=1S/C11H11F2N3O2S/c12-7-1-2-9(8(13)5-7)18-3-4-19-6-10-14-11(17)16-15-10/h1-2,5H,3-4,6H2,(H2,14,15,16,17)
InChIKeyCHRGBSCCMUVHEK-UHFFFAOYSA-N
MW287.29 g/mol
LogP1.69
Rot. Bonds6

About 3-[2-(2,4-difluorophenoxy)ethylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[2-(2,4-difluorophenoxy)ethylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 175500553) has the molecular formula C11H11F2N3O2S and a molecular weight of 287.29 g/mol. Its IUPAC name is 3-[2-(2,4-difluorophenoxy)ethylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(2,4-difluorophenoxy)ethylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID175500553
Molecular FormulaC11H11F2N3O2S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name3-[2-(2,4-difluorophenoxy)ethylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CSCCOc2ccc(F)cc2F)[nH]1
InChIInChI=1S/C11H11F2N3O2S/c12-7-1-2-9(8(13)5-7)18-3-4-19-6-10-14-11(17)16-15-10/h1-2,5H,3-4,6H2,(H2,14,15,16,17)
InChIKeyCHRGBSCCMUVHEK-UHFFFAOYSA-N
XLogP1.69
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-difluorophenoxy)ethylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(2,4-difluorophenoxy)ethylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 175500553) is 3-[2-(2,4-difluorophenoxy)ethylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(2,4-difluorophenoxy)ethylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(2,4-difluorophenoxy)ethylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CSCCOc2ccc(F)cc2F)[nH]1.
What is the InChIKey of 3-[2-(2,4-difluorophenoxy)ethylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is CHRGBSCCMUVHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3O2S/c12-7-1-2-9(8(13)5-7)18-3-4-19-6-10-14-11(17)16-15-10/h1-2,5H,3-4,6H2,(H2,14,15,16,17).
What are the key properties of 3-[2-(2,4-difluorophenoxy)ethylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[2-(2,4-difluorophenoxy)ethylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 287.29 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-difluorophenoxy)ethylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 175500553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).