2-(4-chlorophenyl)-6-(4-fluorophenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one

C16H8ClFN4O2S — CID 10738209

IUPAC2-(4-chlorophenyl)-6-(4-fluorophenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one
SMILESO=c1nc2oc(-c3ccc(Cl)cc3)nn2c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C16H8ClFN4O2S/c17-10-3-1-9(2-4-10)13-20-22-15(24-13)19-14(23)21(16(22)25)12-7-5-11(18)6-8-12/h1-8H
InChIKeyUXPSZEMMLONJSA-UHFFFAOYSA-N
MW374.78 g/mol
LogP3.66
Rot. Bonds2

About 2-(4-chlorophenyl)-6-(4-fluorophenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one

2-(4-chlorophenyl)-6-(4-fluorophenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one (PubChem CID 10738209) has the molecular formula C16H8ClFN4O2S and a molecular weight of 374.78 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-(4-fluorophenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-6-(4-fluorophenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one
PubChem CID10738209
Molecular FormulaC16H8ClFN4O2S
Molecular Weight374.78 g/mol
Exact Mass374.00
IUPAC Name2-(4-chlorophenyl)-6-(4-fluorophenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one
SMILESO=c1nc2oc(-c3ccc(Cl)cc3)nn2c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C16H8ClFN4O2S/c17-10-3-1-9(2-4-10)13-20-22-15(24-13)19-14(23)21(16(22)25)12-7-5-11(18)6-8-12/h1-8H
InChIKeyUXPSZEMMLONJSA-UHFFFAOYSA-N
XLogP3.66
TPSA65.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Chlorophenyl)-6-(4-fluorophenyl)-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dione
CID 10522433
6-(4-Fluorophenyl)-2-phenyl-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dione
CID 10615943
2-(4-Chlorophenyl)-6-(4-fluorophenyl)-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dione
CID 10760891
6-(4-Fluorophenyl)-2-phenyl-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one
CID 10807056
2-(2-Chlorophenyl)-6-(4-fluorophenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one
CID 10809442
6-(4-Chlorophenyl)-3-phenyl-1,3,5-oxadiazine-2,4-dione
CID 21323801
5-(4-Chlorophenyl)-3-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 8144055
2,6-Diphenyl-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dithione
CID 15938189
2,6-Diphenyl-7-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-5-one
CID 15938193
2,6-Diphenyl-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one
CID 15938197
6-(2-Methylphenyl)-2-phenyl-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one
CID 15938198
6-(2-Methylphenyl)-2-phenyl-7-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-5-one
CID 101628027

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-6-(4-fluorophenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one?
The IUPAC name of 2-(4-chlorophenyl)-6-(4-fluorophenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one (CID 10738209) is 2-(4-chlorophenyl)-6-(4-fluorophenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one.
What is the SMILES notation for 2-(4-chlorophenyl)-6-(4-fluorophenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one?
The canonical SMILES for 2-(4-chlorophenyl)-6-(4-fluorophenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one is O=c1nc2oc(-c3ccc(Cl)cc3)nn2c(=S)n1-c1ccc(F)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-6-(4-fluorophenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one?
The InChIKey is UXPSZEMMLONJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClFN4O2S/c17-10-3-1-9(2-4-10)13-20-22-15(24-13)19-14(23)21(16(22)25)12-7-5-11(18)6-8-12/h1-8H.
What are the key properties of 2-(4-chlorophenyl)-6-(4-fluorophenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one?
2-(4-chlorophenyl)-6-(4-fluorophenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one has a molecular weight of 374.78 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-6-(4-fluorophenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one is sourced from PubChem (CID 10738209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).