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

C12H14FN3O2S — CID 170565305

IUPAC3-[(2-fluoro-3-phenoxypropyl)sulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CSCC(F)COc2ccccc2)[nH]1
InChIInChI=1S/C12H14FN3O2S/c13-9(6-18-10-4-2-1-3-5-10)7-19-8-11-14-12(17)16-15-11/h1-5,9H,6-8H2,(H2,14,15,16,17)
InChIKeyRURDYSZGYSTRAU-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.75
Rot. Bonds7

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

3-[(2-fluoro-3-phenoxypropyl)sulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 170565305) has the molecular formula C12H14FN3O2S and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[(2-fluoro-3-phenoxypropyl)sulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2-fluoro-3-phenoxypropyl)sulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID170565305
Molecular FormulaC12H14FN3O2S
Molecular Weight283.33 g/mol
Exact Mass283.08
IUPAC Name3-[(2-fluoro-3-phenoxypropyl)sulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CSCC(F)COc2ccccc2)[nH]1
InChIInChI=1S/C12H14FN3O2S/c13-9(6-18-10-4-2-1-3-5-10)7-19-8-11-14-12(17)16-15-11/h1-5,9H,6-8H2,(H2,14,15,16,17)
InChIKeyRURDYSZGYSTRAU-UHFFFAOYSA-N
XLogP1.75
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 ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-(2-phenoxyethylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
CID 2821484
6-(3-propan-2-yloxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 166632733
6-(3-ethoxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 166632757
3-[[2-Fluoro-2-(4-fluorophenoxy)ethyl]sulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 170565166
3-[(4-Fluorophenoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 170565172
5-[[2-fluoro-3-(4-fluorophenoxy)propyl]sulfanylmethyl]-3H-1,3,4-oxadiazol-2-one
CID 170565186
3-[(3-Fluorophenoxy)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 170565229
5-[2-(3-fluorophenoxy)ethylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one
CID 170565272
3-[[2-Fluoro-2-(3-fluorophenoxy)ethyl]sulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 170565329
3-[2-(2,4-Difluorophenoxy)ethylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 175500553
3-[1-(2,4-Difluorophenoxy)ethylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 175500555
5-[3-(2,4-difluorophenoxy)propylsulfanylmethyl]-3H-1,3,4-oxadiazol-2-one
CID 175500583

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-3-phenoxypropyl)sulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2-fluoro-3-phenoxypropyl)sulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 170565305) is 3-[(2-fluoro-3-phenoxypropyl)sulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2-fluoro-3-phenoxypropyl)sulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2-fluoro-3-phenoxypropyl)sulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CSCC(F)COc2ccccc2)[nH]1.
What is the InChIKey of 3-[(2-fluoro-3-phenoxypropyl)sulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is RURDYSZGYSTRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2S/c13-9(6-18-10-4-2-1-3-5-10)7-19-8-11-14-12(17)16-15-11/h1-5,9H,6-8H2,(H2,14,15,16,17).
What are the key properties of 3-[(2-fluoro-3-phenoxypropyl)sulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[(2-fluoro-3-phenoxypropyl)sulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 283.33 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-3-phenoxypropyl)sulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 170565305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).