3-[4-(thiadiazol-5-yl)pyridazin-1-ium-1-yl]propanoic acid

C9H9N4O2S+ — CID 139554984

IUPAC3-[4-(thiadiazol-5-yl)pyridazin-1-ium-1-yl]propanoic acid
SMILESO=C(O)CC[n+]1ccc(-c2cnns2)cn1
InChIInChI=1S/C9H8N4O2S/c14-9(15)2-4-13-3-1-7(5-11-13)8-6-10-12-16-8/h1,3,5-6H,2,4H2/p+1
InChIKeyPFZVNASFIRVHKH-UHFFFAOYSA-O
MW237.26 g/mol
LogP0.36
Rot. Bonds4

About 3-[4-(thiadiazol-5-yl)pyridazin-1-ium-1-yl]propanoic acid

3-[4-(thiadiazol-5-yl)pyridazin-1-ium-1-yl]propanoic acid (PubChem CID 139554984) has the molecular formula C9H9N4O2S+ and a molecular weight of 237.26 g/mol. Its IUPAC name is 3-[4-(thiadiazol-5-yl)pyridazin-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(thiadiazol-5-yl)pyridazin-1-ium-1-yl]propanoic acid
PubChem CID139554984
Molecular FormulaC9H9N4O2S+
Molecular Weight237.26 g/mol
Exact Mass237.04
IUPAC Name3-[4-(thiadiazol-5-yl)pyridazin-1-ium-1-yl]propanoic acid
SMILESO=C(O)CC[n+]1ccc(-c2cnns2)cn1
InChIInChI=1S/C9H8N4O2S/c14-9(15)2-4-13-3-1-7(5-11-13)8-6-10-12-16-8/h1,3,5-6H,2,4H2/p+1
InChIKeyPFZVNASFIRVHKH-UHFFFAOYSA-O
XLogP0.36
TPSA79.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(thiadiazol-5-yl)pyridazin-1-ium-1-yl]propanoic acid?
The IUPAC name of 3-[4-(thiadiazol-5-yl)pyridazin-1-ium-1-yl]propanoic acid (CID 139554984) is 3-[4-(thiadiazol-5-yl)pyridazin-1-ium-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(thiadiazol-5-yl)pyridazin-1-ium-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(thiadiazol-5-yl)pyridazin-1-ium-1-yl]propanoic acid is O=C(O)CC[n+]1ccc(-c2cnns2)cn1.
What is the InChIKey of 3-[4-(thiadiazol-5-yl)pyridazin-1-ium-1-yl]propanoic acid?
The InChIKey is PFZVNASFIRVHKH-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H8N4O2S/c14-9(15)2-4-13-3-1-7(5-11-13)8-6-10-12-16-8/h1,3,5-6H,2,4H2/p+1.
What are the key properties of 3-[4-(thiadiazol-5-yl)pyridazin-1-ium-1-yl]propanoic acid?
3-[4-(thiadiazol-5-yl)pyridazin-1-ium-1-yl]propanoic acid has a molecular weight of 237.26 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(thiadiazol-5-yl)pyridazin-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 139554984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).