2,6-diphenyl-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dithione

C16H10N4OS2 — CID 15938189

IUPAC2,6-diphenyl-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dithione
SMILESS=c1nc2oc(-c3ccccc3)nn2c(=S)n1-c1ccccc1
InChIInChI=1S/C16H10N4OS2/c22-15-17-14-20(16(23)19(15)12-9-5-2-6-10-12)18-13(21-14)11-7-3-1-4-8-11/h1-10H
InChIKeyPHYGVOFPGBDWCF-UHFFFAOYSA-N
MW338.42 g/mol
LogP4.24
Rot. Bonds2

About 2,6-diphenyl-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dithione

2,6-diphenyl-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dithione (PubChem CID 15938189) has the molecular formula C16H10N4OS2 and a molecular weight of 338.42 g/mol. Its IUPAC name is 2,6-diphenyl-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dithione.

Molecular Properties

Compound Name2,6-diphenyl-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dithione
PubChem CID15938189
Molecular FormulaC16H10N4OS2
Molecular Weight338.42 g/mol
Exact Mass338.03
IUPAC Name2,6-diphenyl-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dithione
SMILESS=c1nc2oc(-c3ccccc3)nn2c(=S)n1-c1ccccc1
InChIInChI=1S/C16H10N4OS2/c22-15-17-14-20(16(23)19(15)12-9-5-2-6-10-12)18-13(21-14)11-7-3-1-4-8-11/h1-10H
InChIKeyPHYGVOFPGBDWCF-UHFFFAOYSA-N
XLogP4.24
TPSA48.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 54.24
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-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dithione?
The IUPAC name of 2,6-diphenyl-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dithione (CID 15938189) is 2,6-diphenyl-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dithione.
What is the SMILES notation for 2,6-diphenyl-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dithione?
The canonical SMILES for 2,6-diphenyl-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dithione is S=c1nc2oc(-c3ccccc3)nn2c(=S)n1-c1ccccc1.
What is the InChIKey of 2,6-diphenyl-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dithione?
The InChIKey is PHYGVOFPGBDWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4OS2/c22-15-17-14-20(16(23)19(15)12-9-5-2-6-10-12)18-13(21-14)11-7-3-1-4-8-11/h1-10H.
What are the key properties of 2,6-diphenyl-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dithione?
2,6-diphenyl-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dithione has a molecular weight of 338.42 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diphenyl-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dithione is sourced from PubChem (CID 15938189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).