3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonate

C11H12N4O3S — CID 137499678

IUPAC3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonate
SMILESO=S(=O)([O-])CCC[n+]1ccc(-c2ncccn2)cn1
InChIInChI=1S/C11H12N4O3S/c16-19(17,18)8-2-6-15-7-3-10(9-14-15)11-12-4-1-5-13-11/h1,3-5,7,9H,2,6,8H2
InChIKeyYSEJNQPATXTOMR-UHFFFAOYSA-N
MW280.31 g/mol
LogP-0.24
Rot. Bonds5

About 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonate

3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonate (PubChem CID 137499678) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonate
PubChem CID137499678
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonate
SMILESO=S(=O)([O-])CCC[n+]1ccc(-c2ncccn2)cn1
InChIInChI=1S/C11H12N4O3S/c16-19(17,18)8-2-6-15-7-3-10(9-14-15)11-12-4-1-5-13-11/h1,3-5,7,9H,2,6,8H2
InChIKeyYSEJNQPATXTOMR-UHFFFAOYSA-N
XLogP-0.24
TPSA99.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonate?
The IUPAC name of 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonate (CID 137499678) is 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonate?
The canonical SMILES for 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonate is O=S(=O)([O-])CCC[n+]1ccc(-c2ncccn2)cn1.
What is the InChIKey of 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonate?
The InChIKey is YSEJNQPATXTOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c16-19(17,18)8-2-6-15-7-3-10(9-14-15)11-12-4-1-5-13-11/h1,3-5,7,9H,2,6,8H2.
What are the key properties of 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonate?
3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonate has a molecular weight of 280.31 g/mol, XLogP of -0.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonate is sourced from PubChem (CID 137499678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).