methyl 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetate;2,2,2-trifluoroacetate

C12H10F3N3O4S — CID 158870435

IUPACmethyl 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetate;2,2,2-trifluoroacetate
SMILESCOC(=O)C[n+]1ccc(-c2nccs2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H10N3O2S.C2HF3O2/c1-15-9(14)7-13-4-2-8(6-12-13)10-11-3-5-16-10;3-2(4,5)1(6)7/h2-6H,7H2,1H3;(H,6,7)/q+1;/p-1
InChIKeyPNLFNLURZQVHNO-UHFFFAOYSA-M
MW349.29 g/mol
LogP-0.04
Rot. Bonds3

About methyl 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetate;2,2,2-trifluoroacetate

methyl 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetate;2,2,2-trifluoroacetate (PubChem CID 158870435) has the molecular formula C12H10F3N3O4S and a molecular weight of 349.29 g/mol. Its IUPAC name is methyl 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namemethyl 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetate;2,2,2-trifluoroacetate
PubChem CID158870435
Molecular FormulaC12H10F3N3O4S
Molecular Weight349.29 g/mol
Exact Mass349.03
IUPAC Namemethyl 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetate;2,2,2-trifluoroacetate
SMILESCOC(=O)C[n+]1ccc(-c2nccs2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H10N3O2S.C2HF3O2/c1-15-9(14)7-13-4-2-8(6-12-13)10-11-3-5-16-10;3-2(4,5)1(6)7/h2-6H,7H2,1H3;(H,6,7)/q+1;/p-1
InChIKeyPNLFNLURZQVHNO-UHFFFAOYSA-M
XLogP-0.04
TPSA96.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetate;2,2,2-trifluoroacetate?
The IUPAC name of methyl 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetate;2,2,2-trifluoroacetate (CID 158870435) is methyl 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetate;2,2,2-trifluoroacetate.
What is the SMILES notation for methyl 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetate;2,2,2-trifluoroacetate?
The canonical SMILES for methyl 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetate;2,2,2-trifluoroacetate is COC(=O)C[n+]1ccc(-c2nccs2)cn1.O=C([O-])C(F)(F)F.
What is the InChIKey of methyl 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetate;2,2,2-trifluoroacetate?
The InChIKey is PNLFNLURZQVHNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10N3O2S.C2HF3O2/c1-15-9(14)7-13-4-2-8(6-12-13)10-11-3-5-16-10;3-2(4,5)1(6)7/h2-6H,7H2,1H3;(H,6,7)/q+1;/p-1.
What are the key properties of methyl 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetate;2,2,2-trifluoroacetate?
methyl 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetate;2,2,2-trifluoroacetate has a molecular weight of 349.29 g/mol, XLogP of -0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetate;2,2,2-trifluoroacetate is sourced from PubChem (CID 158870435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).