3-piperazin-1-yl-6-sulfanylidene-1H-pyridazine-4-carboxylic acid

C9H12N4O2S — CID 117102630

IUPAC3-piperazin-1-yl-6-sulfanylidene-1H-pyridazine-4-carboxylic acid
SMILESO=C(O)c1cc(=S)[nH]nc1N1CCNCC1
InChIInChI=1S/C9H12N4O2S/c14-9(15)6-5-7(16)11-12-8(6)13-3-1-10-2-4-13/h5,10H,1-4H2,(H,11,16)(H,14,15)
InChIKeyPKLNONCOOLTIQC-UHFFFAOYSA-N
MW240.29 g/mol
LogP0.25
Rot. Bonds2

About 3-piperazin-1-yl-6-sulfanylidene-1H-pyridazine-4-carboxylic acid

3-piperazin-1-yl-6-sulfanylidene-1H-pyridazine-4-carboxylic acid (PubChem CID 117102630) has the molecular formula C9H12N4O2S and a molecular weight of 240.29 g/mol. Its IUPAC name is 3-piperazin-1-yl-6-sulfanylidene-1H-pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-piperazin-1-yl-6-sulfanylidene-1H-pyridazine-4-carboxylic acid
PubChem CID117102630
Molecular FormulaC9H12N4O2S
Molecular Weight240.29 g/mol
Exact Mass240.07
IUPAC Name3-piperazin-1-yl-6-sulfanylidene-1H-pyridazine-4-carboxylic acid
SMILESO=C(O)c1cc(=S)[nH]nc1N1CCNCC1
InChIInChI=1S/C9H12N4O2S/c14-9(15)6-5-7(16)11-12-8(6)13-3-1-10-2-4-13/h5,10H,1-4H2,(H,11,16)(H,14,15)
InChIKeyPKLNONCOOLTIQC-UHFFFAOYSA-N
XLogP0.25
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-piperazin-1-yl-6-sulfanylidene-1H-pyridazine-4-carboxylic acid?
The IUPAC name of 3-piperazin-1-yl-6-sulfanylidene-1H-pyridazine-4-carboxylic acid (CID 117102630) is 3-piperazin-1-yl-6-sulfanylidene-1H-pyridazine-4-carboxylic acid.
What is the SMILES notation for 3-piperazin-1-yl-6-sulfanylidene-1H-pyridazine-4-carboxylic acid?
The canonical SMILES for 3-piperazin-1-yl-6-sulfanylidene-1H-pyridazine-4-carboxylic acid is O=C(O)c1cc(=S)[nH]nc1N1CCNCC1.
What is the InChIKey of 3-piperazin-1-yl-6-sulfanylidene-1H-pyridazine-4-carboxylic acid?
The InChIKey is PKLNONCOOLTIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2S/c14-9(15)6-5-7(16)11-12-8(6)13-3-1-10-2-4-13/h5,10H,1-4H2,(H,11,16)(H,14,15).
What are the key properties of 3-piperazin-1-yl-6-sulfanylidene-1H-pyridazine-4-carboxylic acid?
3-piperazin-1-yl-6-sulfanylidene-1H-pyridazine-4-carboxylic acid has a molecular weight of 240.29 g/mol, XLogP of 0.25, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperazin-1-yl-6-sulfanylidene-1H-pyridazine-4-carboxylic acid is sourced from PubChem (CID 117102630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).