3-[3-(4-fluorophenoxy)propylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

C12H14FN3O2S — CID 8956764

IUPAC3-[3-(4-fluorophenoxy)propylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(SCCCOc2ccc(F)cc2)n[nH]c1=O
InChIInChI=1S/C12H14FN3O2S/c1-16-11(17)14-15-12(16)19-8-2-7-18-10-5-3-9(13)4-6-10/h3-6H,2,7-8H2,1H3,(H,14,17)
InChIKeyMVFMTUGGGFGCAI-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.81
Rot. Bonds6

About 3-[3-(4-fluorophenoxy)propylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[3-(4-fluorophenoxy)propylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 8956764) has the molecular formula C12H14FN3O2S and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[3-(4-fluorophenoxy)propylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[3-(4-fluorophenoxy)propylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID8956764
Molecular FormulaC12H14FN3O2S
Molecular Weight283.33 g/mol
Exact Mass283.08
IUPAC Name3-[3-(4-fluorophenoxy)propylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(SCCCOc2ccc(F)cc2)n[nH]c1=O
InChIInChI=1S/C12H14FN3O2S/c1-16-11(17)14-15-12(16)19-8-2-7-18-10-5-3-9(13)4-6-10/h3-6H,2,7-8H2,1H3,(H,14,17)
InChIKeyMVFMTUGGGFGCAI-UHFFFAOYSA-N
XLogP1.81
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2-Ethoxyphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136537035
Phenyl 3-(2-fluoroethylsulfanyl)-4-methyl-5-oxo-1,2,4-triazole-1-carboxylate
CID 22123548
3-[[2-Fluoro-2-(4-fluorophenoxy)ethyl]sulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 170565166
3-[(2-Fluoro-3-phenoxypropyl)sulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 170565305
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
3-[3-(2-Fluorophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 175500594
3-[1-(2-Fluorophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 175500597
3-[2-(2,5-Difluorophenoxy)ethylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 175500601
3-[1-(2,5-Difluorophenoxy)ethylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 175500605
3-[2-(4-fluorophenoxy)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 7455445

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenoxy)propylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[3-(4-fluorophenoxy)propylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 8956764) is 3-[3-(4-fluorophenoxy)propylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[3-(4-fluorophenoxy)propylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[3-(4-fluorophenoxy)propylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(SCCCOc2ccc(F)cc2)n[nH]c1=O.
What is the InChIKey of 3-[3-(4-fluorophenoxy)propylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is MVFMTUGGGFGCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2S/c1-16-11(17)14-15-12(16)19-8-2-7-18-10-5-3-9(13)4-6-10/h3-6H,2,7-8H2,1H3,(H,14,17).
What are the key properties of 3-[3-(4-fluorophenoxy)propylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[3-(4-fluorophenoxy)propylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 283.33 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenoxy)propylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 8956764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).