5,6-dimethyl-3-phenylsulfanylpyridazine-4-carboxylic acid

C13H12N2O2S — CID 62702952

IUPAC5,6-dimethyl-3-phenylsulfanylpyridazine-4-carboxylic acid
SMILESCc1nnc(Sc2ccccc2)c(C(=O)O)c1C
InChIInChI=1S/C13H12N2O2S/c1-8-9(2)14-15-12(11(8)13(16)17)18-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,16,17)
InChIKeyWFCLKJFSOIIOPF-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.94
Rot. Bonds3

About 5,6-dimethyl-3-phenylsulfanylpyridazine-4-carboxylic acid

5,6-dimethyl-3-phenylsulfanylpyridazine-4-carboxylic acid (PubChem CID 62702952) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 5,6-dimethyl-3-phenylsulfanylpyridazine-4-carboxylic acid.

Molecular Properties

Compound Name5,6-dimethyl-3-phenylsulfanylpyridazine-4-carboxylic acid
PubChem CID62702952
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name5,6-dimethyl-3-phenylsulfanylpyridazine-4-carboxylic acid
SMILESCc1nnc(Sc2ccccc2)c(C(=O)O)c1C
InChIInChI=1S/C13H12N2O2S/c1-8-9(2)14-15-12(11(8)13(16)17)18-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,16,17)
InChIKeyWFCLKJFSOIIOPF-UHFFFAOYSA-N
XLogP2.94
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-phenylsulfanylpyridazine-4-carboxylic acid?
The IUPAC name of 5,6-dimethyl-3-phenylsulfanylpyridazine-4-carboxylic acid (CID 62702952) is 5,6-dimethyl-3-phenylsulfanylpyridazine-4-carboxylic acid.
What is the SMILES notation for 5,6-dimethyl-3-phenylsulfanylpyridazine-4-carboxylic acid?
The canonical SMILES for 5,6-dimethyl-3-phenylsulfanylpyridazine-4-carboxylic acid is Cc1nnc(Sc2ccccc2)c(C(=O)O)c1C.
What is the InChIKey of 5,6-dimethyl-3-phenylsulfanylpyridazine-4-carboxylic acid?
The InChIKey is WFCLKJFSOIIOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-8-9(2)14-15-12(11(8)13(16)17)18-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,16,17).
What are the key properties of 5,6-dimethyl-3-phenylsulfanylpyridazine-4-carboxylic acid?
5,6-dimethyl-3-phenylsulfanylpyridazine-4-carboxylic acid has a molecular weight of 260.32 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-phenylsulfanylpyridazine-4-carboxylic acid is sourced from PubChem (CID 62702952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).