3-(3-methylsulfanylpropylamino)pyridazine-4-carboxylic acid

C9H13N3O2S — CID 80516931

IUPAC3-(3-methylsulfanylpropylamino)pyridazine-4-carboxylic acid
SMILESCSCCCNc1nnccc1C(=O)O
InChIInChI=1S/C9H13N3O2S/c1-15-6-2-4-10-8-7(9(13)14)3-5-11-12-8/h3,5H,2,4,6H2,1H3,(H,10,12)(H,13,14)
InChIKeyJYEGJGDWPMEUAN-UHFFFAOYSA-N
MW227.29 g/mol
LogP1.34
Rot. Bonds6

About 3-(3-methylsulfanylpropylamino)pyridazine-4-carboxylic acid

3-(3-methylsulfanylpropylamino)pyridazine-4-carboxylic acid (PubChem CID 80516931) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 3-(3-methylsulfanylpropylamino)pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylsulfanylpropylamino)pyridazine-4-carboxylic acid
PubChem CID80516931
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name3-(3-methylsulfanylpropylamino)pyridazine-4-carboxylic acid
SMILESCSCCCNc1nnccc1C(=O)O
InChIInChI=1S/C9H13N3O2S/c1-15-6-2-4-10-8-7(9(13)14)3-5-11-12-8/h3,5H,2,4,6H2,1H3,(H,10,12)(H,13,14)
InChIKeyJYEGJGDWPMEUAN-UHFFFAOYSA-N
XLogP1.34
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(hexylamino)pyridazine-4-carboxylic acid
CID 80516727
3-(decylamino)pyridazine-4-carboxylic acid
CID 80517368
3-(4-methoxybutylamino)pyridazine-4-carboxylic acid
CID 80517584
3-[(2-methyl-3-methylsulfanylpropyl)amino]pyridazine-4-carboxylic acid
CID 80516950
3-[2-(diethylamino)ethylamino]pyridazine-4-carboxylic acid
CID 80517538
2-(3-methylsulfanylpropylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79877167
3-(2,2-dimethylbutylamino)pyridazine-4-carboxylic acid
CID 103464876
3-[2-(4-methylcyclohexyl)ethylamino]pyridazine-4-carboxylic acid
CID 80516830
3-[(2-methoxy-2-methylpropyl)amino]pyridazine-4-carboxylic acid
CID 104765960
6-(3-methylsulfanylpropylamino)pyridazine-3-carboxylic acid
CID 63959161
3-[2-(cyclopenten-1-yl)ethylamino]pyridazine-4-carboxylic acid
CID 106178584
3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyridazine-4-carboxylic acid
CID 114186957

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfanylpropylamino)pyridazine-4-carboxylic acid?
The IUPAC name of 3-(3-methylsulfanylpropylamino)pyridazine-4-carboxylic acid (CID 80516931) is 3-(3-methylsulfanylpropylamino)pyridazine-4-carboxylic acid.
What is the SMILES notation for 3-(3-methylsulfanylpropylamino)pyridazine-4-carboxylic acid?
The canonical SMILES for 3-(3-methylsulfanylpropylamino)pyridazine-4-carboxylic acid is CSCCCNc1nnccc1C(=O)O.
What is the InChIKey of 3-(3-methylsulfanylpropylamino)pyridazine-4-carboxylic acid?
The InChIKey is JYEGJGDWPMEUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-15-6-2-4-10-8-7(9(13)14)3-5-11-12-8/h3,5H,2,4,6H2,1H3,(H,10,12)(H,13,14).
What are the key properties of 3-(3-methylsulfanylpropylamino)pyridazine-4-carboxylic acid?
3-(3-methylsulfanylpropylamino)pyridazine-4-carboxylic acid has a molecular weight of 227.29 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfanylpropylamino)pyridazine-4-carboxylic acid is sourced from PubChem (CID 80516931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).