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

C11H11F2N3O2S — CID 175500555

IUPAC3-[1-(2,4-difluorophenoxy)ethylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(Oc1ccc(F)cc1F)SCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C11H11F2N3O2S/c1-6(19-5-10-14-11(17)16-15-10)18-9-3-2-7(12)4-8(9)13/h2-4,6H,5H2,1H3,(H2,14,15,16,17)
InChIKeyOIWLWPUSGJDPNU-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.03
Rot. Bonds5

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

3-[1-(2,4-difluorophenoxy)ethylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 175500555) has the molecular formula C11H11F2N3O2S and a molecular weight of 287.29 g/mol. Its IUPAC name is 3-[1-(2,4-difluorophenoxy)ethylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(2,4-difluorophenoxy)ethylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID175500555
Molecular FormulaC11H11F2N3O2S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name3-[1-(2,4-difluorophenoxy)ethylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(Oc1ccc(F)cc1F)SCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C11H11F2N3O2S/c1-6(19-5-10-14-11(17)16-15-10)18-9-3-2-7(12)4-8(9)13/h2-4,6H,5H2,1H3,(H2,14,15,16,17)
InChIKeyOIWLWPUSGJDPNU-UHFFFAOYSA-N
XLogP2.03
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-difluorophenoxy)ethylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(2,4-difluorophenoxy)ethylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 175500555) is 3-[1-(2,4-difluorophenoxy)ethylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(2,4-difluorophenoxy)ethylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(2,4-difluorophenoxy)ethylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one is CC(Oc1ccc(F)cc1F)SCc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-[1-(2,4-difluorophenoxy)ethylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is OIWLWPUSGJDPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3O2S/c1-6(19-5-10-14-11(17)16-15-10)18-9-3-2-7(12)4-8(9)13/h2-4,6H,5H2,1H3,(H2,14,15,16,17).
What are the key properties of 3-[1-(2,4-difluorophenoxy)ethylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[1-(2,4-difluorophenoxy)ethylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 287.29 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-difluorophenoxy)ethylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 175500555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).