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

C17H12N4O2S — CID 15938198

IUPAC6-(2-methylphenyl)-2-phenyl-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one
SMILESCc1ccccc1-n1c(=O)nc2oc(-c3ccccc3)nn2c1=S
InChIInChI=1S/C17H12N4O2S/c1-11-7-5-6-10-13(11)20-15(22)18-16-21(17(20)24)19-14(23-16)12-8-3-2-4-9-12/h2-10H,1H3
InChIKeyBOBKPCJRIGFESS-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.18
Rot. Bonds2

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

6-(2-methylphenyl)-2-phenyl-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one (PubChem CID 15938198) has the molecular formula C17H12N4O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is 6-(2-methylphenyl)-2-phenyl-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one.

Molecular Properties

Compound Name6-(2-methylphenyl)-2-phenyl-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one
PubChem CID15938198
Molecular FormulaC17H12N4O2S
Molecular Weight336.38 g/mol
Exact Mass336.07
IUPAC Name6-(2-methylphenyl)-2-phenyl-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one
SMILESCc1ccccc1-n1c(=O)nc2oc(-c3ccccc3)nn2c1=S
InChIInChI=1S/C17H12N4O2S/c1-11-7-5-6-10-13(11)20-15(22)18-16-21(17(20)24)19-14(23-16)12-8-3-2-4-9-12/h2-10H,1H3
InChIKeyBOBKPCJRIGFESS-UHFFFAOYSA-N
XLogP3.18
TPSA65.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.18
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 6-(2-methylphenyl)-2-phenyl-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one?
The IUPAC name of 6-(2-methylphenyl)-2-phenyl-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one (CID 15938198) is 6-(2-methylphenyl)-2-phenyl-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one.
What is the SMILES notation for 6-(2-methylphenyl)-2-phenyl-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one?
The canonical SMILES for 6-(2-methylphenyl)-2-phenyl-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one is Cc1ccccc1-n1c(=O)nc2oc(-c3ccccc3)nn2c1=S.
What is the InChIKey of 6-(2-methylphenyl)-2-phenyl-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one?
The InChIKey is BOBKPCJRIGFESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2S/c1-11-7-5-6-10-13(11)20-15(22)18-16-21(17(20)24)19-14(23-16)12-8-3-2-4-9-12/h2-10H,1H3.
What are the key properties of 6-(2-methylphenyl)-2-phenyl-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one?
6-(2-methylphenyl)-2-phenyl-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one has a molecular weight of 336.38 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylphenyl)-2-phenyl-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one is sourced from PubChem (CID 15938198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).