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

C15H16N2O2S — CID 80518364

IUPAC5,6-diethyl-3-phenylsulfanylpyridazine-4-carboxylic acid
SMILESCCc1nnc(Sc2ccccc2)c(C(=O)O)c1CC
InChIInChI=1S/C15H16N2O2S/c1-3-11-12(4-2)16-17-14(13(11)15(18)19)20-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,18,19)
InChIKeyWUHVKPVSZYWREI-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.45
Rot. Bonds5

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

5,6-diethyl-3-phenylsulfanylpyridazine-4-carboxylic acid (PubChem CID 80518364) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 5,6-diethyl-3-phenylsulfanylpyridazine-4-carboxylic acid.

Molecular Properties

Compound Name5,6-diethyl-3-phenylsulfanylpyridazine-4-carboxylic acid
PubChem CID80518364
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name5,6-diethyl-3-phenylsulfanylpyridazine-4-carboxylic acid
SMILESCCc1nnc(Sc2ccccc2)c(C(=O)O)c1CC
InChIInChI=1S/C15H16N2O2S/c1-3-11-12(4-2)16-17-14(13(11)15(18)19)20-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,18,19)
InChIKeyWUHVKPVSZYWREI-UHFFFAOYSA-N
XLogP3.45
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-3-phenylsulfanylpyridazine-4-carboxylic acid?
The IUPAC name of 5,6-diethyl-3-phenylsulfanylpyridazine-4-carboxylic acid (CID 80518364) is 5,6-diethyl-3-phenylsulfanylpyridazine-4-carboxylic acid.
What is the SMILES notation for 5,6-diethyl-3-phenylsulfanylpyridazine-4-carboxylic acid?
The canonical SMILES for 5,6-diethyl-3-phenylsulfanylpyridazine-4-carboxylic acid is CCc1nnc(Sc2ccccc2)c(C(=O)O)c1CC.
What is the InChIKey of 5,6-diethyl-3-phenylsulfanylpyridazine-4-carboxylic acid?
The InChIKey is WUHVKPVSZYWREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-3-11-12(4-2)16-17-14(13(11)15(18)19)20-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 5,6-diethyl-3-phenylsulfanylpyridazine-4-carboxylic acid?
5,6-diethyl-3-phenylsulfanylpyridazine-4-carboxylic acid has a molecular weight of 288.37 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-phenylsulfanylpyridazine-4-carboxylic acid is sourced from PubChem (CID 80518364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).