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

C14H12F3N4O4S+ — CID 154673780

IUPAC3-[4-(3-cyano-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate
SMILESCOC(=O)C(F)(F)F.N#Cc1nsc(-c2cc[n+](CCC(=O)O)cc2)n1
InChIInChI=1S/C11H8N4O2S.C3H3F3O2/c12-7-9-13-11(18-14-9)8-1-4-15(5-2-8)6-3-10(16)17;1-8-2(7)3(4,5)6/h1-2,4-5H,3,6H2;1H3/p+1
InChIKeyQBPXZCKXKZDHEY-UHFFFAOYSA-O
MW389.34 g/mol
LogP1.56
Rot. Bonds4

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

3-[4-(3-cyano-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate (PubChem CID 154673780) has the molecular formula C14H12F3N4O4S+ and a molecular weight of 389.34 g/mol. Its IUPAC name is 3-[4-(3-cyano-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[4-(3-cyano-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate
PubChem CID154673780
Molecular FormulaC14H12F3N4O4S+
Molecular Weight389.34 g/mol
Exact Mass389.05
IUPAC Name3-[4-(3-cyano-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate
SMILESCOC(=O)C(F)(F)F.N#Cc1nsc(-c2cc[n+](CCC(=O)O)cc2)n1
InChIInChI=1S/C11H8N4O2S.C3H3F3O2/c12-7-9-13-11(18-14-9)8-1-4-15(5-2-8)6-3-10(16)17;1-8-2(7)3(4,5)6/h1-2,4-5H,3,6H2;1H3/p+1
InChIKeyQBPXZCKXKZDHEY-UHFFFAOYSA-O
XLogP1.56
TPSA117.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 51.56
H-Bond Donors ≤ 51
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-cyano-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate?
The IUPAC name of 3-[4-(3-cyano-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate (CID 154673780) is 3-[4-(3-cyano-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[4-(3-cyano-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate?
The canonical SMILES for 3-[4-(3-cyano-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate is COC(=O)C(F)(F)F.N#Cc1nsc(-c2cc[n+](CCC(=O)O)cc2)n1.
What is the InChIKey of 3-[4-(3-cyano-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate?
The InChIKey is QBPXZCKXKZDHEY-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H8N4O2S.C3H3F3O2/c12-7-9-13-11(18-14-9)8-1-4-15(5-2-8)6-3-10(16)17;1-8-2(7)3(4,5)6/h1-2,4-5H,3,6H2;1H3/p+1.
What are the key properties of 3-[4-(3-cyano-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate?
3-[4-(3-cyano-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate has a molecular weight of 389.34 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-cyano-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 154673780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).