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

C12H10ClF3N3O4S+ — CID 161314117

IUPAC3-[4-(4-chloro-1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CC[n+]1ccc(-c2nc(Cl)cs2)cn1
InChIInChI=1S/C10H8ClN3O2S.C2HF3O2/c11-8-6-17-10(13-8)7-1-3-14(12-5-7)4-2-9(15)16;3-2(4,5)1(6)7/h1,3,5-6H,2,4H2;(H,6,7)/p+1
InChIKeyYOTGKPSNKCTLRM-UHFFFAOYSA-O
MW384.74 g/mol
LogP2.25
Rot. Bonds4

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

3-[4-(4-chloro-1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 161314117) has the molecular formula C12H10ClF3N3O4S+ and a molecular weight of 384.74 g/mol. Its IUPAC name is 3-[4-(4-chloro-1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-(4-chloro-1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID161314117
Molecular FormulaC12H10ClF3N3O4S+
Molecular Weight384.74 g/mol
Exact Mass384.00
IUPAC Name3-[4-(4-chloro-1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CC[n+]1ccc(-c2nc(Cl)cs2)cn1
InChIInChI=1S/C10H8ClN3O2S.C2HF3O2/c11-8-6-17-10(13-8)7-1-3-14(12-5-7)4-2-9(15)16;3-2(4,5)1(6)7/h1,3,5-6H,2,4H2;(H,6,7)/p+1
InChIKeyYOTGKPSNKCTLRM-UHFFFAOYSA-O
XLogP2.25
TPSA104.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.74
LogP ≤ 52.25
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 3-[4-(4-chloro-1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-(4-chloro-1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 161314117) is 3-[4-(4-chloro-1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-(4-chloro-1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-(4-chloro-1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CC[n+]1ccc(-c2nc(Cl)cs2)cn1.
What is the InChIKey of 3-[4-(4-chloro-1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YOTGKPSNKCTLRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H8ClN3O2S.C2HF3O2/c11-8-6-17-10(13-8)7-1-3-14(12-5-7)4-2-9(15)16;3-2(4,5)1(6)7/h1,3,5-6H,2,4H2;(H,6,7)/p+1.
What are the key properties of 3-[4-(4-chloro-1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[4-(4-chloro-1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 384.74 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chloro-1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161314117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).