3-[[2-fluoro-2-(3-fluorophenoxy)ethyl]sulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one

C11H11F2N3O2S — CID 170565329

IUPAC3-[[2-fluoro-2-(3-fluorophenoxy)ethyl]sulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CSCC(F)Oc2cccc(F)c2)[nH]1
InChIInChI=1S/C11H11F2N3O2S/c12-7-2-1-3-8(4-7)18-9(13)5-19-6-10-14-11(17)16-15-10/h1-4,9H,5-6H2,(H2,14,15,16,17)
InChIKeyBKXHCUAOSODRDW-UHFFFAOYSA-N
MW287.29 g/mol
LogP1.84
Rot. Bonds6

About 3-[[2-fluoro-2-(3-fluorophenoxy)ethyl]sulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[2-fluoro-2-(3-fluorophenoxy)ethyl]sulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 170565329) has the molecular formula C11H11F2N3O2S and a molecular weight of 287.29 g/mol. Its IUPAC name is 3-[[2-fluoro-2-(3-fluorophenoxy)ethyl]sulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[2-fluoro-2-(3-fluorophenoxy)ethyl]sulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID170565329
Molecular FormulaC11H11F2N3O2S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name3-[[2-fluoro-2-(3-fluorophenoxy)ethyl]sulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CSCC(F)Oc2cccc(F)c2)[nH]1
InChIInChI=1S/C11H11F2N3O2S/c12-7-2-1-3-8(4-7)18-9(13)5-19-6-10-14-11(17)16-15-10/h1-4,9H,5-6H2,(H2,14,15,16,17)
InChIKeyBKXHCUAOSODRDW-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-fluoro-2-(3-fluorophenoxy)ethyl]sulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[2-fluoro-2-(3-fluorophenoxy)ethyl]sulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 170565329) is 3-[[2-fluoro-2-(3-fluorophenoxy)ethyl]sulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[2-fluoro-2-(3-fluorophenoxy)ethyl]sulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[2-fluoro-2-(3-fluorophenoxy)ethyl]sulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CSCC(F)Oc2cccc(F)c2)[nH]1.
What is the InChIKey of 3-[[2-fluoro-2-(3-fluorophenoxy)ethyl]sulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is BKXHCUAOSODRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3O2S/c12-7-2-1-3-8(4-7)18-9(13)5-19-6-10-14-11(17)16-15-10/h1-4,9H,5-6H2,(H2,14,15,16,17).
What are the key properties of 3-[[2-fluoro-2-(3-fluorophenoxy)ethyl]sulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[2-fluoro-2-(3-fluorophenoxy)ethyl]sulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 287.29 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-fluoro-2-(3-fluorophenoxy)ethyl]sulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 170565329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).