6-(2-methylanilino)-3-methylsulfanylpyridazine-4-carboxylic acid

C13H13N3O2S — CID 117102978

IUPAC6-(2-methylanilino)-3-methylsulfanylpyridazine-4-carboxylic acid
SMILESCSc1nnc(Nc2ccccc2C)cc1C(=O)O
InChIInChI=1S/C13H13N3O2S/c1-8-5-3-4-6-10(8)14-11-7-9(13(17)18)12(19-2)16-15-11/h3-7H,1-2H3,(H,14,15)(H,17,18)
InChIKeyVYZOWIPSGPTBRJ-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.95
Rot. Bonds4

About 6-(2-methylanilino)-3-methylsulfanylpyridazine-4-carboxylic acid

6-(2-methylanilino)-3-methylsulfanylpyridazine-4-carboxylic acid (PubChem CID 117102978) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 6-(2-methylanilino)-3-methylsulfanylpyridazine-4-carboxylic acid.

Molecular Properties

Compound Name6-(2-methylanilino)-3-methylsulfanylpyridazine-4-carboxylic acid
PubChem CID117102978
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name6-(2-methylanilino)-3-methylsulfanylpyridazine-4-carboxylic acid
SMILESCSc1nnc(Nc2ccccc2C)cc1C(=O)O
InChIInChI=1S/C13H13N3O2S/c1-8-5-3-4-6-10(8)14-11-7-9(13(17)18)12(19-2)16-15-11/h3-7H,1-2H3,(H,14,15)(H,17,18)
InChIKeyVYZOWIPSGPTBRJ-UHFFFAOYSA-N
XLogP2.95
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-6-(2-methylanilino)pyridazine-4-carboxylic acid
CID 117102977
N-[6-(2-methylanilino)pyridazin-3-yl]benzamide
CID 113045593
2-[[6-(2-carboxyanilino)-3-methylpyridazin-4-yl]amino]benzoic acid
CID 23883210
N-[6-(2-methylanilino)pyridazin-3-yl]propanamide
CID 113045581
N-benzyl-6-(2-methylanilino)pyridazine-3-carboxamide
CID 109117896
4-fluoro-N-[6-(2-methylanilino)pyridazin-3-yl]benzamide
CID 113045599
ethyl N-[6-(2-methylanilino)pyridazin-3-yl]carbamate
CID 113045640
1-[4-[6-(2-methylanilino)pyridazine-3-carbonyl]piperazin-1-yl]ethanone
CID 109117262
N-[6-(2-methylanilino)pyridazin-3-yl]methanesulfonamide
CID 113045649
N-[(2-fluorophenyl)methyl]-6-(2-methylanilino)pyridazine-3-carboxamide
CID 109119334
N-(3-bromophenyl)-6-(2-methylanilino)pyridazine-3-carboxamide
CID 109126791
2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane
CID 144550401

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylanilino)-3-methylsulfanylpyridazine-4-carboxylic acid?
The IUPAC name of 6-(2-methylanilino)-3-methylsulfanylpyridazine-4-carboxylic acid (CID 117102978) is 6-(2-methylanilino)-3-methylsulfanylpyridazine-4-carboxylic acid.
What is the SMILES notation for 6-(2-methylanilino)-3-methylsulfanylpyridazine-4-carboxylic acid?
The canonical SMILES for 6-(2-methylanilino)-3-methylsulfanylpyridazine-4-carboxylic acid is CSc1nnc(Nc2ccccc2C)cc1C(=O)O.
What is the InChIKey of 6-(2-methylanilino)-3-methylsulfanylpyridazine-4-carboxylic acid?
The InChIKey is VYZOWIPSGPTBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-8-5-3-4-6-10(8)14-11-7-9(13(17)18)12(19-2)16-15-11/h3-7H,1-2H3,(H,14,15)(H,17,18).
What are the key properties of 6-(2-methylanilino)-3-methylsulfanylpyridazine-4-carboxylic acid?
6-(2-methylanilino)-3-methylsulfanylpyridazine-4-carboxylic acid has a molecular weight of 275.33 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylanilino)-3-methylsulfanylpyridazine-4-carboxylic acid is sourced from PubChem (CID 117102978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).