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

C17H11FN4O3S — CID 10595326

IUPAC6-(4-fluorophenyl)-2-(2-methoxyphenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one
SMILESCOc1ccccc1-c1nn2c(=S)n(-c3ccc(F)cc3)c(=O)nc2o1
InChIInChI=1S/C17H11FN4O3S/c1-24-13-5-3-2-4-12(13)14-20-22-16(25-14)19-15(23)21(17(22)26)11-8-6-10(18)7-9-11/h2-9H,1H3
InChIKeyGMTWHBHHPPHDLO-UHFFFAOYSA-N
MW370.37 g/mol
LogP3.02
Rot. Bonds3

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

6-(4-fluorophenyl)-2-(2-methoxyphenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one (PubChem CID 10595326) has the molecular formula C17H11FN4O3S and a molecular weight of 370.37 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2-(2-methoxyphenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2-(2-methoxyphenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one
PubChem CID10595326
Molecular FormulaC17H11FN4O3S
Molecular Weight370.37 g/mol
Exact Mass370.05
IUPAC Name6-(4-fluorophenyl)-2-(2-methoxyphenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one
SMILESCOc1ccccc1-c1nn2c(=S)n(-c3ccc(F)cc3)c(=O)nc2o1
InChIInChI=1S/C17H11FN4O3S/c1-24-13-5-3-2-4-12(13)14-20-22-16(25-14)19-15(23)21(17(22)26)11-8-6-10(18)7-9-11/h2-9H,1H3
InChIKeyGMTWHBHHPPHDLO-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

3-[(2-Fluoroanilino)methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2(3H)-thione
CID 578971
3-(Anilinomethyl)-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2(3H)-thione
CID 555352
3-[(diphenylamino)methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2(3H)-thione
CID 1100720
2-[[4-(4-Fluorophenyl)piperazin-1-yl]methyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
CID 8145632
5-(2-Ethoxyphenyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 9242743
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)-[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-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 26936742
3-[[4-(4-Fluorophenyl)piperazin-1-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 60458301
5-(2-Methoxyphenyl)-4-methyl-2-phenyl-1,2,4-triazol-3-one
CID 9882177

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-2-(2-methoxyphenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one?
The IUPAC name of 6-(4-fluorophenyl)-2-(2-methoxyphenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one (CID 10595326) is 6-(4-fluorophenyl)-2-(2-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-(2-methoxyphenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one?
The canonical SMILES for 6-(4-fluorophenyl)-2-(2-methoxyphenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one is COc1ccccc1-c1nn2c(=S)n(-c3ccc(F)cc3)c(=O)nc2o1.
What is the InChIKey of 6-(4-fluorophenyl)-2-(2-methoxyphenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one?
The InChIKey is GMTWHBHHPPHDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN4O3S/c1-24-13-5-3-2-4-12(13)14-20-22-16(25-14)19-15(23)21(17(22)26)11-8-6-10(18)7-9-11/h2-9H,1H3.
What are the key properties of 6-(4-fluorophenyl)-2-(2-methoxyphenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one?
6-(4-fluorophenyl)-2-(2-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-(2-methoxyphenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one is sourced from PubChem (CID 10595326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).