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

C12H14FN3O2S — CID 175500594

IUPAC3-[3-(2-fluorophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CSCCCOc2ccccc2F)[nH]1
InChIInChI=1S/C12H14FN3O2S/c13-9-4-1-2-5-10(9)18-6-3-7-19-8-11-14-12(17)16-15-11/h1-2,4-5H,3,6-8H2,(H2,14,15,16,17)
InChIKeyWZWKTPSSYGVWHR-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.94
Rot. Bonds7

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

3-[3-(2-fluorophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 175500594) has the molecular formula C12H14FN3O2S and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[3-(2-fluorophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[3-(2-fluorophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID175500594
Molecular FormulaC12H14FN3O2S
Molecular Weight283.33 g/mol
Exact Mass283.08
IUPAC Name3-[3-(2-fluorophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CSCCCOc2ccccc2F)[nH]1
InChIInChI=1S/C12H14FN3O2S/c13-9-4-1-2-5-10(9)18-6-3-7-19-8-11-14-12(17)16-15-11/h1-2,4-5H,3,6-8H2,(H2,14,15,16,17)
InChIKeyWZWKTPSSYGVWHR-UHFFFAOYSA-N
XLogP1.94
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.94
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-[3-(2-fluorophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[3-(2-fluorophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 175500594) is 3-[3-(2-fluorophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[3-(2-fluorophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[3-(2-fluorophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CSCCCOc2ccccc2F)[nH]1.
What is the InChIKey of 3-[3-(2-fluorophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is WZWKTPSSYGVWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2S/c13-9-4-1-2-5-10(9)18-6-3-7-19-8-11-14-12(17)16-15-11/h1-2,4-5H,3,6-8H2,(H2,14,15,16,17).
What are the key properties of 3-[3-(2-fluorophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[3-(2-fluorophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 283.33 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-fluorophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 175500594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).