2,6-diphenyl-7-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-5-one

C16H10N4O2S — CID 15938193

IUPAC2,6-diphenyl-7-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-5-one
SMILESO=c1n(-c2ccccc2)c(=S)nc2oc(-c3ccccc3)nn12
InChIInChI=1S/C16H10N4O2S/c21-16-19(12-9-5-2-6-10-12)15(23)17-14-20(16)18-13(22-14)11-7-3-1-4-8-11/h1-10H
InChIKeyMHAKNJIFRXYKPY-UHFFFAOYSA-N
MW322.35 g/mol
LogP2.87
Rot. Bonds2

About 2,6-diphenyl-7-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-5-one

2,6-diphenyl-7-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-5-one (PubChem CID 15938193) has the molecular formula C16H10N4O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 2,6-diphenyl-7-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-5-one.

Molecular Properties

Compound Name2,6-diphenyl-7-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-5-one
PubChem CID15938193
Molecular FormulaC16H10N4O2S
Molecular Weight322.35 g/mol
Exact Mass322.05
IUPAC Name2,6-diphenyl-7-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-5-one
SMILESO=c1n(-c2ccccc2)c(=S)nc2oc(-c3ccccc3)nn12
InChIInChI=1S/C16H10N4O2S/c21-16-19(12-9-5-2-6-10-12)15(23)17-14-20(16)18-13(22-14)11-7-3-1-4-8-11/h1-10H
InChIKeyMHAKNJIFRXYKPY-UHFFFAOYSA-N
XLogP2.87
TPSA65.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-diphenyl-7-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-5-one?
The IUPAC name of 2,6-diphenyl-7-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-5-one (CID 15938193) is 2,6-diphenyl-7-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-5-one.
What is the SMILES notation for 2,6-diphenyl-7-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-5-one?
The canonical SMILES for 2,6-diphenyl-7-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-5-one is O=c1n(-c2ccccc2)c(=S)nc2oc(-c3ccccc3)nn12.
What is the InChIKey of 2,6-diphenyl-7-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-5-one?
The InChIKey is MHAKNJIFRXYKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O2S/c21-16-19(12-9-5-2-6-10-12)15(23)17-14-20(16)18-13(22-14)11-7-3-1-4-8-11/h1-10H.
What are the key properties of 2,6-diphenyl-7-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-5-one?
2,6-diphenyl-7-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-5-one has a molecular weight of 322.35 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diphenyl-7-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-5-one is sourced from PubChem (CID 15938193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).