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

C14H14F3N3O6S2 — CID 164992753

IUPAC3-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonyl]propanoic acid;2,2,2-trifluoroacetate
SMILESO=C(O)CCS(=O)(=O)CC[n+]1ccc(-c2nccs2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H13N3O4S2.C2HF3O2/c16-11(17)2-7-21(18,19)8-5-15-4-1-10(9-14-15)12-13-3-6-20-12;3-2(4,5)1(6)7/h1,3-4,6,9H,2,5,7-8H2;(H,6,7)
InChIKeyNPHFEQJOWRSHQF-UHFFFAOYSA-N
MW441.41 g/mol
LogP-0.32
Rot. Bonds7

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

3-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonyl]propanoic acid;2,2,2-trifluoroacetate (PubChem CID 164992753) has the molecular formula C14H14F3N3O6S2 and a molecular weight of 441.41 g/mol. Its IUPAC name is 3-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonyl]propanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonyl]propanoic acid;2,2,2-trifluoroacetate
PubChem CID164992753
Molecular FormulaC14H14F3N3O6S2
Molecular Weight441.41 g/mol
Exact Mass441.03
IUPAC Name3-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonyl]propanoic acid;2,2,2-trifluoroacetate
SMILESO=C(O)CCS(=O)(=O)CC[n+]1ccc(-c2nccs2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H13N3O4S2.C2HF3O2/c16-11(17)2-7-21(18,19)8-5-15-4-1-10(9-14-15)12-13-3-6-20-12;3-2(4,5)1(6)7/h1,3-4,6,9H,2,5,7-8H2;(H,6,7)
InChIKeyNPHFEQJOWRSHQF-UHFFFAOYSA-N
XLogP-0.32
TPSA141.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonyl]propanoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 3-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonyl]propanoic acid;2,2,2-trifluoroacetate (CID 164992753) is 3-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonyl]propanoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonyl]propanoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 3-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonyl]propanoic acid;2,2,2-trifluoroacetate is O=C(O)CCS(=O)(=O)CC[n+]1ccc(-c2nccs2)cn1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonyl]propanoic acid;2,2,2-trifluoroacetate?
The InChIKey is NPHFEQJOWRSHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S2.C2HF3O2/c16-11(17)2-7-21(18,19)8-5-15-4-1-10(9-14-15)12-13-3-6-20-12;3-2(4,5)1(6)7/h1,3-4,6,9H,2,5,7-8H2;(H,6,7).
What are the key properties of 3-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonyl]propanoic acid;2,2,2-trifluoroacetate?
3-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonyl]propanoic acid;2,2,2-trifluoroacetate has a molecular weight of 441.41 g/mol, XLogP of -0.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]ethylsulfonyl]propanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 164992753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).