5,6-dimethyl-3-(3-methylphenyl)sulfanylpyridazine-4-carboxylic acid

C14H14N2O2S — CID 62702301

IUPAC5,6-dimethyl-3-(3-methylphenyl)sulfanylpyridazine-4-carboxylic acid
SMILESCc1cccc(Sc2nnc(C)c(C)c2C(=O)O)c1
InChIInChI=1S/C14H14N2O2S/c1-8-5-4-6-11(7-8)19-13-12(14(17)18)9(2)10(3)15-16-13/h4-7H,1-3H3,(H,17,18)
InChIKeyIRCMTUPHFVZWDN-UHFFFAOYSA-N
MW274.35 g/mol
LogP3.25
Rot. Bonds3

About 5,6-dimethyl-3-(3-methylphenyl)sulfanylpyridazine-4-carboxylic acid

5,6-dimethyl-3-(3-methylphenyl)sulfanylpyridazine-4-carboxylic acid (PubChem CID 62702301) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 5,6-dimethyl-3-(3-methylphenyl)sulfanylpyridazine-4-carboxylic acid.

Molecular Properties

Compound Name5,6-dimethyl-3-(3-methylphenyl)sulfanylpyridazine-4-carboxylic acid
PubChem CID62702301
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name5,6-dimethyl-3-(3-methylphenyl)sulfanylpyridazine-4-carboxylic acid
SMILESCc1cccc(Sc2nnc(C)c(C)c2C(=O)O)c1
InChIInChI=1S/C14H14N2O2S/c1-8-5-4-6-11(7-8)19-13-12(14(17)18)9(2)10(3)15-16-13/h4-7H,1-3H3,(H,17,18)
InChIKeyIRCMTUPHFVZWDN-UHFFFAOYSA-N
XLogP3.25
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 53.25
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-(3-methylphenyl)sulfanylpyridazine-4-carboxylic acid?
The IUPAC name of 5,6-dimethyl-3-(3-methylphenyl)sulfanylpyridazine-4-carboxylic acid (CID 62702301) is 5,6-dimethyl-3-(3-methylphenyl)sulfanylpyridazine-4-carboxylic acid.
What is the SMILES notation for 5,6-dimethyl-3-(3-methylphenyl)sulfanylpyridazine-4-carboxylic acid?
The canonical SMILES for 5,6-dimethyl-3-(3-methylphenyl)sulfanylpyridazine-4-carboxylic acid is Cc1cccc(Sc2nnc(C)c(C)c2C(=O)O)c1.
What is the InChIKey of 5,6-dimethyl-3-(3-methylphenyl)sulfanylpyridazine-4-carboxylic acid?
The InChIKey is IRCMTUPHFVZWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-8-5-4-6-11(7-8)19-13-12(14(17)18)9(2)10(3)15-16-13/h4-7H,1-3H3,(H,17,18).
What are the key properties of 5,6-dimethyl-3-(3-methylphenyl)sulfanylpyridazine-4-carboxylic acid?
5,6-dimethyl-3-(3-methylphenyl)sulfanylpyridazine-4-carboxylic acid has a molecular weight of 274.35 g/mol, XLogP of 3.25, 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-(3-methylphenyl)sulfanylpyridazine-4-carboxylic acid is sourced from PubChem (CID 62702301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).