8-methyl-7-oxo-5-phenyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile

C13H9N5OS — CID 45028928

IUPAC8-methyl-7-oxo-5-phenyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
SMILESCn1c(=O)c(C#N)c(-c2ccccc2)n2c(=S)[nH]nc12
InChIInChI=1S/C13H9N5OS/c1-17-11(19)9(7-14)10(8-5-3-2-4-6-8)18-12(17)15-16-13(18)20/h2-6H,1H3,(H,16,20)
InChIKeyWEWFEEJAIPKHLM-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.63
Rot. Bonds1

About 8-methyl-7-oxo-5-phenyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile

8-methyl-7-oxo-5-phenyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (PubChem CID 45028928) has the molecular formula C13H9N5OS and a molecular weight of 283.32 g/mol. Its IUPAC name is 8-methyl-7-oxo-5-phenyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name8-methyl-7-oxo-5-phenyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
PubChem CID45028928
Molecular FormulaC13H9N5OS
Molecular Weight283.32 g/mol
Exact Mass283.05
IUPAC Name8-methyl-7-oxo-5-phenyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
SMILESCn1c(=O)c(C#N)c(-c2ccccc2)n2c(=S)[nH]nc12
InChIInChI=1S/C13H9N5OS/c1-17-11(19)9(7-14)10(8-5-3-2-4-6-8)18-12(17)15-16-13(18)20/h2-6H,1H3,(H,16,20)
InChIKeyWEWFEEJAIPKHLM-UHFFFAOYSA-N
XLogP1.63
TPSA78.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-7-oxo-5-phenyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The IUPAC name of 8-methyl-7-oxo-5-phenyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (CID 45028928) is 8-methyl-7-oxo-5-phenyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 8-methyl-7-oxo-5-phenyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 8-methyl-7-oxo-5-phenyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile is Cn1c(=O)c(C#N)c(-c2ccccc2)n2c(=S)[nH]nc12.
What is the InChIKey of 8-methyl-7-oxo-5-phenyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The InChIKey is WEWFEEJAIPKHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5OS/c1-17-11(19)9(7-14)10(8-5-3-2-4-6-8)18-12(17)15-16-13(18)20/h2-6H,1H3,(H,16,20).
What are the key properties of 8-methyl-7-oxo-5-phenyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
8-methyl-7-oxo-5-phenyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile has a molecular weight of 283.32 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-7-oxo-5-phenyl-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 45028928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).