5,6-diethyl-3-(1H-imidazol-2-ylsulfanyl)pyridazine-4-carboxylic acid

C12H14N4O2S — CID 107782628

IUPAC5,6-diethyl-3-(1H-imidazol-2-ylsulfanyl)pyridazine-4-carboxylic acid
SMILESCCc1nnc(Sc2ncc[nH]2)c(C(=O)O)c1CC
InChIInChI=1S/C12H14N4O2S/c1-3-7-8(4-2)15-16-10(9(7)11(17)18)19-12-13-5-6-14-12/h5-6H,3-4H2,1-2H3,(H,13,14)(H,17,18)
InChIKeyDEOIFJUBSMZEQQ-UHFFFAOYSA-N
MW278.34 g/mol
LogP2.17
Rot. Bonds5

About 5,6-diethyl-3-(1H-imidazol-2-ylsulfanyl)pyridazine-4-carboxylic acid

5,6-diethyl-3-(1H-imidazol-2-ylsulfanyl)pyridazine-4-carboxylic acid (PubChem CID 107782628) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 5,6-diethyl-3-(1H-imidazol-2-ylsulfanyl)pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name5,6-diethyl-3-(1H-imidazol-2-ylsulfanyl)pyridazine-4-carboxylic acid
PubChem CID107782628
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name5,6-diethyl-3-(1H-imidazol-2-ylsulfanyl)pyridazine-4-carboxylic acid
SMILESCCc1nnc(Sc2ncc[nH]2)c(C(=O)O)c1CC
InChIInChI=1S/C12H14N4O2S/c1-3-7-8(4-2)15-16-10(9(7)11(17)18)19-12-13-5-6-14-12/h5-6H,3-4H2,1-2H3,(H,13,14)(H,17,18)
InChIKeyDEOIFJUBSMZEQQ-UHFFFAOYSA-N
XLogP2.17
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-3-(1H-imidazol-2-ylsulfanyl)pyridazine-4-carboxylic acid?
The IUPAC name of 5,6-diethyl-3-(1H-imidazol-2-ylsulfanyl)pyridazine-4-carboxylic acid (CID 107782628) is 5,6-diethyl-3-(1H-imidazol-2-ylsulfanyl)pyridazine-4-carboxylic acid.
What is the SMILES notation for 5,6-diethyl-3-(1H-imidazol-2-ylsulfanyl)pyridazine-4-carboxylic acid?
The canonical SMILES for 5,6-diethyl-3-(1H-imidazol-2-ylsulfanyl)pyridazine-4-carboxylic acid is CCc1nnc(Sc2ncc[nH]2)c(C(=O)O)c1CC.
What is the InChIKey of 5,6-diethyl-3-(1H-imidazol-2-ylsulfanyl)pyridazine-4-carboxylic acid?
The InChIKey is DEOIFJUBSMZEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-3-7-8(4-2)15-16-10(9(7)11(17)18)19-12-13-5-6-14-12/h5-6H,3-4H2,1-2H3,(H,13,14)(H,17,18).
What are the key properties of 5,6-diethyl-3-(1H-imidazol-2-ylsulfanyl)pyridazine-4-carboxylic acid?
5,6-diethyl-3-(1H-imidazol-2-ylsulfanyl)pyridazine-4-carboxylic acid has a molecular weight of 278.34 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-(1H-imidazol-2-ylsulfanyl)pyridazine-4-carboxylic acid is sourced from PubChem (CID 107782628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).