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

C16H9FN4O2S — CID 10807056

IUPAC6-(4-fluorophenyl)-2-phenyl-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one
SMILESO=c1nc2oc(-c3ccccc3)nn2c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C16H9FN4O2S/c17-11-6-8-12(9-7-11)20-14(22)18-15-21(16(20)24)19-13(23-15)10-4-2-1-3-5-10/h1-9H
InChIKeySQTOHHNAEWSHFH-UHFFFAOYSA-N
MW340.34 g/mol
LogP3.01
Rot. Bonds2

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

6-(4-fluorophenyl)-2-phenyl-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one (PubChem CID 10807056) has the molecular formula C16H9FN4O2S and a molecular weight of 340.34 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2-phenyl-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2-phenyl-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one
PubChem CID10807056
Molecular FormulaC16H9FN4O2S
Molecular Weight340.34 g/mol
Exact Mass340.04
IUPAC Name6-(4-fluorophenyl)-2-phenyl-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one
SMILESO=c1nc2oc(-c3ccccc3)nn2c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C16H9FN4O2S/c17-11-6-8-12(9-7-11)20-14(22)18-15-21(16(20)24)19-13(23-15)10-4-2-1-3-5-10/h1-9H
InChIKeySQTOHHNAEWSHFH-UHFFFAOYSA-N
XLogP3.01
TPSA65.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.01
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

3-[(N-methylanilino)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
CID 700167
5-(4-Fluorophenyl)-3-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 8144063
3-[[4-(4-Fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
CID 8145447
5-(4-Fluorophenyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 8145481
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-(4-methoxyphenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one
CID 10547117
6-(4-Fluorophenyl)-2-(2-methoxyphenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one
CID 10595326
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)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one
CID 10738209
2-(4-Chlorophenyl)-6-(4-fluorophenyl)-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dione
CID 10760891
2-(2-Chlorophenyl)-6-(4-fluorophenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one
CID 10809442
N-[(E)-benzylideneamino]-5-(4-fluorophenyl)-2-oxo-N-phenyl-1,3,4-oxadiazole-3-carboxamide
CID 14469210

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-2-phenyl-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one?
The IUPAC name of 6-(4-fluorophenyl)-2-phenyl-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one (CID 10807056) is 6-(4-fluorophenyl)-2-phenyl-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one.
What is the SMILES notation for 6-(4-fluorophenyl)-2-phenyl-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one?
The canonical SMILES for 6-(4-fluorophenyl)-2-phenyl-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one is O=c1nc2oc(-c3ccccc3)nn2c(=S)n1-c1ccc(F)cc1.
What is the InChIKey of 6-(4-fluorophenyl)-2-phenyl-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one?
The InChIKey is SQTOHHNAEWSHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9FN4O2S/c17-11-6-8-12(9-7-11)20-14(22)18-15-21(16(20)24)19-13(23-15)10-4-2-1-3-5-10/h1-9H.
What are the key properties of 6-(4-fluorophenyl)-2-phenyl-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one?
6-(4-fluorophenyl)-2-phenyl-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one has a molecular weight of 340.34 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2-phenyl-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one is sourced from PubChem (CID 10807056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).