1-methyl-N-(3-methylsulfanylphenyl)-6-oxopyridazine-3-carboxamide

C13H13N3O2S — CID 2124976

IUPAC1-methyl-N-(3-methylsulfanylphenyl)-6-oxopyridazine-3-carboxamide
SMILESCSc1cccc(NC(=O)c2ccc(=O)n(C)n2)c1
InChIInChI=1S/C13H13N3O2S/c1-16-12(17)7-6-11(15-16)13(18)14-9-4-3-5-10(8-9)19-2/h3-8H,1-2H3,(H,14,18)
InChIKeyMFTUBLODVZKXTC-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.75
Rot. Bonds3

About 1-methyl-N-(3-methylsulfanylphenyl)-6-oxopyridazine-3-carboxamide

1-methyl-N-(3-methylsulfanylphenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 2124976) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 1-methyl-N-(3-methylsulfanylphenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(3-methylsulfanylphenyl)-6-oxopyridazine-3-carboxamide
PubChem CID2124976
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name1-methyl-N-(3-methylsulfanylphenyl)-6-oxopyridazine-3-carboxamide
SMILESCSc1cccc(NC(=O)c2ccc(=O)n(C)n2)c1
InChIInChI=1S/C13H13N3O2S/c1-16-12(17)7-6-11(15-16)13(18)14-9-4-3-5-10(8-9)19-2/h3-8H,1-2H3,(H,14,18)
InChIKeyMFTUBLODVZKXTC-UHFFFAOYSA-N
XLogP1.75
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(3-methylsulfanylphenyl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-methyl-N-(3-methylsulfanylphenyl)-6-oxopyridazine-3-carboxamide (CID 2124976) is 1-methyl-N-(3-methylsulfanylphenyl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-methyl-N-(3-methylsulfanylphenyl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-methyl-N-(3-methylsulfanylphenyl)-6-oxopyridazine-3-carboxamide is CSc1cccc(NC(=O)c2ccc(=O)n(C)n2)c1.
What is the InChIKey of 1-methyl-N-(3-methylsulfanylphenyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is MFTUBLODVZKXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-16-12(17)7-6-11(15-16)13(18)14-9-4-3-5-10(8-9)19-2/h3-8H,1-2H3,(H,14,18).
What are the key properties of 1-methyl-N-(3-methylsulfanylphenyl)-6-oxopyridazine-3-carboxamide?
1-methyl-N-(3-methylsulfanylphenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 275.33 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(3-methylsulfanylphenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 2124976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).