2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetic acid;2,2,2-trifluoroacetic acid

C11H9F3N3O4S+ — CID 158059163

IUPAC2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C[n+]1ccc(-c2nccs2)cn1
InChIInChI=1S/C9H7N3O2S.C2HF3O2/c13-8(14)6-12-3-1-7(5-11-12)9-10-2-4-15-9;3-2(4,5)1(6)7/h1-5H,6H2;(H,6,7)/p+1
InChIKeyIVPYVFWEKCBGOE-UHFFFAOYSA-O
MW336.27 g/mol
LogP1.21
Rot. Bonds3

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

2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 158059163) has the molecular formula C11H9F3N3O4S+ and a molecular weight of 336.27 g/mol. Its IUPAC name is 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID158059163
Molecular FormulaC11H9F3N3O4S+
Molecular Weight336.27 g/mol
Exact Mass336.03
IUPAC Name2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C[n+]1ccc(-c2nccs2)cn1
InChIInChI=1S/C9H7N3O2S.C2HF3O2/c13-8(14)6-12-3-1-7(5-11-12)9-10-2-4-15-9;3-2(4,5)1(6)7/h1-5H,6H2;(H,6,7)/p+1
InChIKeyIVPYVFWEKCBGOE-UHFFFAOYSA-O
XLogP1.21
TPSA104.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 51.21
H-Bond Donors ≤ 52
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 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 158059163) is 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)C[n+]1ccc(-c2nccs2)cn1.
What is the InChIKey of 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IVPYVFWEKCBGOE-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H7N3O2S.C2HF3O2/c13-8(14)6-12-3-1-7(5-11-12)9-10-2-4-15-9;3-2(4,5)1(6)7/h1-5H,6H2;(H,6,7)/p+1.
What are the key properties of 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 336.27 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158059163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).