2,2,2-trifluoroacetate;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid

C12H7F6N3O4S — CID 154673699

IUPAC2,2,2-trifluoroacetate;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid
SMILESO=C(O)C[n+]1ccc(-c2nc(C(F)(F)F)ns2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H6F3N3O2S.C2HF3O2/c11-10(12,13)9-14-8(19-15-9)6-1-3-16(4-2-6)5-7(17)18;3-2(4,5)1(6)7/h1-4H,5H2;(H,6,7)
InChIKeyCJDOZZWLXWHLTJ-UHFFFAOYSA-N
MW403.26 g/mol
LogP0.89
Rot. Bonds3

About 2,2,2-trifluoroacetate;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid

2,2,2-trifluoroacetate;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid (PubChem CID 154673699) has the molecular formula C12H7F6N3O4S and a molecular weight of 403.26 g/mol. Its IUPAC name is 2,2,2-trifluoroacetate;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2,2,2-trifluoroacetate;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid
PubChem CID154673699
Molecular FormulaC12H7F6N3O4S
Molecular Weight403.26 g/mol
Exact Mass403.01
IUPAC Name2,2,2-trifluoroacetate;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid
SMILESO=C(O)C[n+]1ccc(-c2nc(C(F)(F)F)ns2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H6F3N3O2S.C2HF3O2/c11-10(12,13)9-14-8(19-15-9)6-1-3-16(4-2-6)5-7(17)18;3-2(4,5)1(6)7/h1-4H,5H2;(H,6,7)
InChIKeyCJDOZZWLXWHLTJ-UHFFFAOYSA-N
XLogP0.89
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 50.89
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 2,2,2-trifluoroacetate;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid?
The IUPAC name of 2,2,2-trifluoroacetate;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid (CID 154673699) is 2,2,2-trifluoroacetate;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2,2,2-trifluoroacetate;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid?
The canonical SMILES for 2,2,2-trifluoroacetate;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid is O=C(O)C[n+]1ccc(-c2nc(C(F)(F)F)ns2)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetate;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid?
The InChIKey is CJDOZZWLXWHLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3O2S.C2HF3O2/c11-10(12,13)9-14-8(19-15-9)6-1-3-16(4-2-6)5-7(17)18;3-2(4,5)1(6)7/h1-4H,5H2;(H,6,7).
What are the key properties of 2,2,2-trifluoroacetate;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid?
2,2,2-trifluoroacetate;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid has a molecular weight of 403.26 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetate;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 154673699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).