3-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid

C10H10N3O2S+ — CID 139555007

IUPAC3-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid
SMILESO=C(O)CC[n+]1ccc(-c2nccs2)cn1
InChIInChI=1S/C10H9N3O2S/c14-9(15)2-5-13-4-1-8(7-12-13)10-11-3-6-16-10/h1,3-4,6-7H,2,5H2/p+1
InChIKeyCJHYAGOOAAOVDV-UHFFFAOYSA-O
MW236.28 g/mol
LogP0.97
Rot. Bonds4

About 3-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid

3-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid (PubChem CID 139555007) has the molecular formula C10H10N3O2S+ and a molecular weight of 236.28 g/mol. Its IUPAC name is 3-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid
PubChem CID139555007
Molecular FormulaC10H10N3O2S+
Molecular Weight236.28 g/mol
Exact Mass236.05
IUPAC Name3-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid
SMILESO=C(O)CC[n+]1ccc(-c2nccs2)cn1
InChIInChI=1S/C10H9N3O2S/c14-9(15)2-5-13-4-1-8(7-12-13)10-11-3-6-16-10/h1,3-4,6-7H,2,5H2/p+1
InChIKeyCJHYAGOOAAOVDV-UHFFFAOYSA-O
XLogP0.97
TPSA66.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid?
The IUPAC name of 3-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid (CID 139555007) is 3-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid is O=C(O)CC[n+]1ccc(-c2nccs2)cn1.
What is the InChIKey of 3-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid?
The InChIKey is CJHYAGOOAAOVDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H9N3O2S/c14-9(15)2-5-13-4-1-8(7-12-13)10-11-3-6-16-10/h1,3-4,6-7H,2,5H2/p+1.
What are the key properties of 3-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid?
3-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid has a molecular weight of 236.28 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 139555007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).