6-methyl-1-phenyl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-4-one

C13H10N4O2S — CID 82419820

IUPAC6-methyl-1-phenyl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-4-one
SMILESCc1cc(=O)c(-c2n[nH]c(=S)o2)nn1-c1ccccc1
InChIInChI=1S/C13H10N4O2S/c1-8-7-10(18)11(12-14-15-13(20)19-12)16-17(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,15,20)
InChIKeyVJMFJCAOULPNAI-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.25
Rot. Bonds2

About 6-methyl-1-phenyl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-4-one

6-methyl-1-phenyl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-4-one (PubChem CID 82419820) has the molecular formula C13H10N4O2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 6-methyl-1-phenyl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-4-one.

Molecular Properties

Compound Name6-methyl-1-phenyl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-4-one
PubChem CID82419820
Molecular FormulaC13H10N4O2S
Molecular Weight286.32 g/mol
Exact Mass286.05
IUPAC Name6-methyl-1-phenyl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-4-one
SMILESCc1cc(=O)c(-c2n[nH]c(=S)o2)nn1-c1ccccc1
InChIInChI=1S/C13H10N4O2S/c1-8-7-10(18)11(12-14-15-13(20)19-12)16-17(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,15,20)
InChIKeyVJMFJCAOULPNAI-UHFFFAOYSA-N
XLogP2.25
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-1-phenyl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-4-one?
The IUPAC name of 6-methyl-1-phenyl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-4-one (CID 82419820) is 6-methyl-1-phenyl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-4-one.
What is the SMILES notation for 6-methyl-1-phenyl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-4-one?
The canonical SMILES for 6-methyl-1-phenyl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-4-one is Cc1cc(=O)c(-c2n[nH]c(=S)o2)nn1-c1ccccc1.
What is the InChIKey of 6-methyl-1-phenyl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-4-one?
The InChIKey is VJMFJCAOULPNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2S/c1-8-7-10(18)11(12-14-15-13(20)19-12)16-17(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,15,20).
What are the key properties of 6-methyl-1-phenyl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-4-one?
6-methyl-1-phenyl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-4-one has a molecular weight of 286.32 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-phenyl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-4-one is sourced from PubChem (CID 82419820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).