3-[(3-fluorophenoxy)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one

C10H10FN3O2S — CID 170565229

IUPAC3-[(3-fluorophenoxy)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CSCOc2cccc(F)c2)[nH]1
InChIInChI=1S/C10H10FN3O2S/c11-7-2-1-3-8(4-7)16-6-17-5-9-12-10(15)14-13-9/h1-4H,5-6H2,(H2,12,13,14,15)
InChIKeyCXONZVQUXPGSKL-UHFFFAOYSA-N
MW255.27 g/mol
LogP1.51
Rot. Bonds5

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

3-[(3-fluorophenoxy)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 170565229) has the molecular formula C10H10FN3O2S and a molecular weight of 255.27 g/mol. Its IUPAC name is 3-[(3-fluorophenoxy)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(3-fluorophenoxy)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID170565229
Molecular FormulaC10H10FN3O2S
Molecular Weight255.27 g/mol
Exact Mass255.05
IUPAC Name3-[(3-fluorophenoxy)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CSCOc2cccc(F)c2)[nH]1
InChIInChI=1S/C10H10FN3O2S/c11-7-2-1-3-8(4-7)16-6-17-5-9-12-10(15)14-13-9/h1-4H,5-6H2,(H2,12,13,14,15)
InChIKeyCXONZVQUXPGSKL-UHFFFAOYSA-N
XLogP1.51
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(3-fluorophenoxy)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[(3-fluorophenoxy)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 170565229) is 3-[(3-fluorophenoxy)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(3-fluorophenoxy)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(3-fluorophenoxy)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CSCOc2cccc(F)c2)[nH]1.
What is the InChIKey of 3-[(3-fluorophenoxy)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is CXONZVQUXPGSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN3O2S/c11-7-2-1-3-8(4-7)16-6-17-5-9-12-10(15)14-13-9/h1-4H,5-6H2,(H2,12,13,14,15).
What are the key properties of 3-[(3-fluorophenoxy)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[(3-fluorophenoxy)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 255.27 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenoxy)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 170565229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).