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

C12H11F3N4O4S — CID 165100820

IUPAC3-[4-(3-amino-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
SMILESNc1nsc(-c2cc[n+](CCC(=O)O)cc2)n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H10N4O2S.C2HF3O2/c11-10-12-9(17-13-10)7-1-4-14(5-2-7)6-3-8(15)16;3-2(4,5)1(6)7/h1-2,4-5H,3,6H2,(H2-,11,13,15,16);(H,6,7)
InChIKeyJQCSRZSNWLQXBX-UHFFFAOYSA-N
MW364.31 g/mol
LogP-0.15
Rot. Bonds4

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

3-[4-(3-amino-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate (PubChem CID 165100820) has the molecular formula C12H11F3N4O4S and a molecular weight of 364.31 g/mol. Its IUPAC name is 3-[4-(3-amino-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[4-(3-amino-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
PubChem CID165100820
Molecular FormulaC12H11F3N4O4S
Molecular Weight364.31 g/mol
Exact Mass364.05
IUPAC Name3-[4-(3-amino-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
SMILESNc1nsc(-c2cc[n+](CCC(=O)O)cc2)n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H10N4O2S.C2HF3O2/c11-10-12-9(17-13-10)7-1-4-14(5-2-7)6-3-8(15)16;3-2(4,5)1(6)7/h1-2,4-5H,3,6H2,(H2-,11,13,15,16);(H,6,7)
InChIKeyJQCSRZSNWLQXBX-UHFFFAOYSA-N
XLogP-0.15
TPSA133.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
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 3-[4-(3-amino-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 3-[4-(3-amino-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate (CID 165100820) is 3-[4-(3-amino-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[4-(3-amino-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 3-[4-(3-amino-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate is Nc1nsc(-c2cc[n+](CCC(=O)O)cc2)n1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-[4-(3-amino-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
The InChIKey is JQCSRZSNWLQXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S.C2HF3O2/c11-10-12-9(17-13-10)7-1-4-14(5-2-7)6-3-8(15)16;3-2(4,5)1(6)7/h1-2,4-5H,3,6H2,(H2-,11,13,15,16);(H,6,7).
What are the key properties of 3-[4-(3-amino-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
3-[4-(3-amino-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate has a molecular weight of 364.31 g/mol, XLogP of -0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-amino-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 165100820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).