1-[2-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone

C18H16FN3O2S — CID 41237321

IUPAC1-[2-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCSc1n[nH]c(-c2ccccc2F)n1
InChIInChI=1S/C18H16FN3O2S/c1-12(23)13-6-3-5-9-16(13)24-10-11-25-18-20-17(21-22-18)14-7-2-4-8-15(14)19/h2-9H,10-11H2,1H3,(H,20,21,22)
InChIKeyNJKVYSXFQUAOGG-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.98
Rot. Bonds7

About 1-[2-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone

1-[2-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone (PubChem CID 41237321) has the molecular formula C18H16FN3O2S and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-[2-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
PubChem CID41237321
Molecular FormulaC18H16FN3O2S
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC Name1-[2-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCSc1n[nH]c(-c2ccccc2F)n1
InChIInChI=1S/C18H16FN3O2S/c1-12(23)13-6-3-5-9-16(13)24-10-11-25-18-20-17(21-22-18)14-7-2-4-8-15(14)19/h2-9H,10-11H2,1H3,(H,20,21,22)
InChIKeyNJKVYSXFQUAOGG-UHFFFAOYSA-N
XLogP3.98
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.98
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-(2-fluorophenoxy)ethylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole
CID 40566743
methyl 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7770670
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole
CID 30682362
N-(2-ethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7398808
N,N-diethyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7398414
1-(4-fluorophenyl)-2-[[5-(2-propoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 22333102
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39606527
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 78797904
1-[2-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]ethanone
CID 63696062
N-ethyl-N-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7489235
3-[2-(2-acetylphenoxy)ethylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 60626330
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7398372

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone?
The IUPAC name of 1-[2-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone (CID 41237321) is 1-[2-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone is CC(=O)c1ccccc1OCCSc1n[nH]c(-c2ccccc2F)n1.
What is the InChIKey of 1-[2-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone?
The InChIKey is NJKVYSXFQUAOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2S/c1-12(23)13-6-3-5-9-16(13)24-10-11-25-18-20-17(21-22-18)14-7-2-4-8-15(14)19/h2-9H,10-11H2,1H3,(H,20,21,22).
What are the key properties of 1-[2-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone?
1-[2-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone has a molecular weight of 357.41 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone is sourced from PubChem (CID 41237321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).