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

C17H11FN4O3S — CID 10547117

IUPAC6-(4-fluorophenyl)-2-(4-methoxyphenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one
SMILESCOc1ccc(-c2nn3c(=S)n(-c4ccc(F)cc4)c(=O)nc3o2)cc1
InChIInChI=1S/C17H11FN4O3S/c1-24-13-8-2-10(3-9-13)14-20-22-16(25-14)19-15(23)21(17(22)26)12-6-4-11(18)5-7-12/h2-9H,1H3
InChIKeyNQRFIESRYBWQRM-UHFFFAOYSA-N
MW370.37 g/mol
LogP3.02
Rot. Bonds3

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

6-(4-fluorophenyl)-2-(4-methoxyphenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one (PubChem CID 10547117) has the molecular formula C17H11FN4O3S and a molecular weight of 370.37 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2-(4-methoxyphenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2-(4-methoxyphenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one
PubChem CID10547117
Molecular FormulaC17H11FN4O3S
Molecular Weight370.37 g/mol
Exact Mass370.05
IUPAC Name6-(4-fluorophenyl)-2-(4-methoxyphenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one
SMILESCOc1ccc(-c2nn3c(=S)n(-c4ccc(F)cc4)c(=O)nc3o2)cc1
InChIInChI=1S/C17H11FN4O3S/c1-24-13-8-2-10(3-9-13)14-20-22-16(25-14)19-15(23)21(17(22)26)12-6-4-11(18)5-7-12/h2-9H,1H3
InChIKeyNQRFIESRYBWQRM-UHFFFAOYSA-N
XLogP3.02
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(3-Fluoro-4-methoxyphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2(3h)-thione
CID 129840578
3-[[4-(4-Fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 8145504
3-[[4-(4-Fluorophenyl)piperazin-1-yl]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 8145505
5-(4-Ethoxyphenyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 9242737
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-(2-methoxyphenyl)-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dione
CID 10713089
6-(4-Fluorophenyl)-2-(4-methoxyphenyl)-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dione
CID 10713090
6-(4-Fluorophenyl)-2-phenyl-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one
CID 10807056
3-[[4-(2-Fluorophenyl)piperazin-1-yl]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 26936594
5-(3-fluoroanilino)-7-(4-methoxyphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 94674172
5-(2-fluoroanilino)-7-(4-methoxyphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 94674173
5-(4-fluoroanilino)-7-(4-methoxyphenyl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 94674174

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-2-(4-methoxyphenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one?
The IUPAC name of 6-(4-fluorophenyl)-2-(4-methoxyphenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one (CID 10547117) is 6-(4-fluorophenyl)-2-(4-methoxyphenyl)-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-(4-methoxyphenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one?
The canonical SMILES for 6-(4-fluorophenyl)-2-(4-methoxyphenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one is COc1ccc(-c2nn3c(=S)n(-c4ccc(F)cc4)c(=O)nc3o2)cc1.
What is the InChIKey of 6-(4-fluorophenyl)-2-(4-methoxyphenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one?
The InChIKey is NQRFIESRYBWQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN4O3S/c1-24-13-8-2-10(3-9-13)14-20-22-16(25-14)19-15(23)21(17(22)26)12-6-4-11(18)5-7-12/h2-9H,1H3.
What are the key properties of 6-(4-fluorophenyl)-2-(4-methoxyphenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one?
6-(4-fluorophenyl)-2-(4-methoxyphenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one has a molecular weight of 370.37 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2-(4-methoxyphenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one is sourced from PubChem (CID 10547117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).