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

C11H8F3N3O4S — CID 165050335

IUPAC2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetic acid;2,2,2-trifluoroacetate
SMILESO=C(O)C[n+]1ccc(-c2ncns2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H7N3O2S.C2HF3O2/c13-8(14)5-12-3-1-7(2-4-12)9-10-6-11-15-9;3-2(4,5)1(6)7/h1-4,6H,5H2;(H,6,7)
InChIKeyDWKNTBRSPXRDQI-UHFFFAOYSA-N
MW335.26 g/mol
LogP-0.12
Rot. Bonds3

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

2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetic acid;2,2,2-trifluoroacetate (PubChem CID 165050335) has the molecular formula C11H8F3N3O4S and a molecular weight of 335.26 g/mol. Its IUPAC name is 2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetic acid;2,2,2-trifluoroacetate
PubChem CID165050335
Molecular FormulaC11H8F3N3O4S
Molecular Weight335.26 g/mol
Exact Mass335.02
IUPAC Name2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetic acid;2,2,2-trifluoroacetate
SMILESO=C(O)C[n+]1ccc(-c2ncns2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H7N3O2S.C2HF3O2/c13-8(14)5-12-3-1-7(2-4-12)9-10-6-11-15-9;3-2(4,5)1(6)7/h1-4,6H,5H2;(H,6,7)
InChIKeyDWKNTBRSPXRDQI-UHFFFAOYSA-N
XLogP-0.12
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.26
LogP ≤ 5-0.12
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-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetic acid;2,2,2-trifluoroacetate?
The IUPAC name of 2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetic acid;2,2,2-trifluoroacetate (CID 165050335) is 2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetic acid;2,2,2-trifluoroacetate is O=C(O)C[n+]1ccc(-c2ncns2)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetic acid;2,2,2-trifluoroacetate?
The InChIKey is DWKNTBRSPXRDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2S.C2HF3O2/c13-8(14)5-12-3-1-7(2-4-12)9-10-6-11-15-9;3-2(4,5)1(6)7/h1-4,6H,5H2;(H,6,7).
What are the key properties of 2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetic acid;2,2,2-trifluoroacetate?
2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetic acid;2,2,2-trifluoroacetate has a molecular weight of 335.26 g/mol, XLogP of -0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 165050335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).