3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid acetate

C13H11BrF3N3O4S — CID 154673756

IUPAC3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid acetate
SMILESCC(=O)[O-].O=C(O)CC[n+]1ccc(-c2nc(C(F)(F)F)ns2)c(Br)c1
InChIInChI=1S/C11H7BrF3N3O2S.C2H4O2/c12-7-5-18(4-2-8(19)20)3-1-6(7)9-16-10(17-21-9)11(13,14)15;1-2(3)4/h1,3,5H,2,4H2;1H3,(H,3,4)
InChIKeyGIVDZDZMJIKMFQ-UHFFFAOYSA-N
MW442.21 g/mol
LogP1.50
Rot. Bonds4

About 3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid acetate

3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid acetate (PubChem CID 154673756) has the molecular formula C13H11BrF3N3O4S and a molecular weight of 442.21 g/mol. Its IUPAC name is 3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid acetate.

Molecular Properties

Compound Name3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid acetate
PubChem CID154673756
Molecular FormulaC13H11BrF3N3O4S
Molecular Weight442.21 g/mol
Exact Mass440.96
IUPAC Name3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid acetate
SMILESCC(=O)[O-].O=C(O)CC[n+]1ccc(-c2nc(C(F)(F)F)ns2)c(Br)c1
InChIInChI=1S/C11H7BrF3N3O2S.C2H4O2/c12-7-5-18(4-2-8(19)20)3-1-6(7)9-16-10(17-21-9)11(13,14)15;1-2(3)4/h1,3,5H,2,4H2;1H3,(H,3,4)
InChIKeyGIVDZDZMJIKMFQ-UHFFFAOYSA-N
XLogP1.50
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.21
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid acetate?
The IUPAC name of 3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid acetate (CID 154673756) is 3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid acetate.
What is the SMILES notation for 3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid acetate?
The canonical SMILES for 3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid acetate is CC(=O)[O-].O=C(O)CC[n+]1ccc(-c2nc(C(F)(F)F)ns2)c(Br)c1.
What is the InChIKey of 3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid acetate?
The InChIKey is GIVDZDZMJIKMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3N3O2S.C2H4O2/c12-7-5-18(4-2-8(19)20)3-1-6(7)9-16-10(17-21-9)11(13,14)15;1-2(3)4/h1,3,5H,2,4H2;1H3,(H,3,4).
What are the key properties of 3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid acetate?
3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid acetate has a molecular weight of 442.21 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid acetate is sourced from PubChem (CID 154673756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).