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

C12H14FN3O2S — CID 175500597

IUPAC3-[1-(2-fluorophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCC(Oc1ccccc1F)SCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C12H14FN3O2S/c1-2-11(18-9-6-4-3-5-8(9)13)19-7-10-14-12(17)16-15-10/h3-6,11H,2,7H2,1H3,(H2,14,15,16,17)
InChIKeySRWYDZOYQKWLNG-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.29
Rot. Bonds6

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

3-[1-(2-fluorophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 175500597) has the molecular formula C12H14FN3O2S and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[1-(2-fluorophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(2-fluorophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID175500597
Molecular FormulaC12H14FN3O2S
Molecular Weight283.33 g/mol
Exact Mass283.08
IUPAC Name3-[1-(2-fluorophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCC(Oc1ccccc1F)SCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C12H14FN3O2S/c1-2-11(18-9-6-4-3-5-8(9)13)19-7-10-14-12(17)16-15-10/h3-6,11H,2,7H2,1H3,(H2,14,15,16,17)
InChIKeySRWYDZOYQKWLNG-UHFFFAOYSA-N
XLogP2.29
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.29
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-fluorophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(2-fluorophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 175500597) is 3-[1-(2-fluorophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(2-fluorophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(2-fluorophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one is CCC(Oc1ccccc1F)SCc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-[1-(2-fluorophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is SRWYDZOYQKWLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2S/c1-2-11(18-9-6-4-3-5-8(9)13)19-7-10-14-12(17)16-15-10/h3-6,11H,2,7H2,1H3,(H2,14,15,16,17).
What are the key properties of 3-[1-(2-fluorophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[1-(2-fluorophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 283.33 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-fluorophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 175500597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).