6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carbonyl chloride

C10H4ClFN4OS — CID 50895897

IUPAC6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carbonyl chloride
SMILESO=C(Cl)c1nnc2sc(-c3ccccc3F)nn12
InChIInChI=1S/C10H4ClFN4OS/c11-7(17)8-13-14-10-16(8)15-9(18-10)5-3-1-2-4-6(5)12/h1-4H
InChIKeySSJQLPBDTXPJIL-UHFFFAOYSA-N
MW282.69 g/mol
LogP2.37
Rot. Bonds2

About 6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carbonyl chloride

6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carbonyl chloride (PubChem CID 50895897) has the molecular formula C10H4ClFN4OS and a molecular weight of 282.69 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carbonyl chloride.

Molecular Properties

Compound Name6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carbonyl chloride
PubChem CID50895897
Molecular FormulaC10H4ClFN4OS
Molecular Weight282.69 g/mol
Exact Mass281.98
IUPAC Name6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carbonyl chloride
SMILESO=C(Cl)c1nnc2sc(-c3ccccc3F)nn12
InChIInChI=1S/C10H4ClFN4OS/c11-7(17)8-13-14-10-16(8)15-9(18-10)5-3-1-2-4-6(5)12/h1-4H
InChIKeySSJQLPBDTXPJIL-UHFFFAOYSA-N
XLogP2.37
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.69
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carbonyl chloride?
The IUPAC name of 6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carbonyl chloride (CID 50895897) is 6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carbonyl chloride.
What is the SMILES notation for 6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carbonyl chloride?
The canonical SMILES for 6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carbonyl chloride is O=C(Cl)c1nnc2sc(-c3ccccc3F)nn12.
What is the InChIKey of 6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carbonyl chloride?
The InChIKey is SSJQLPBDTXPJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClFN4OS/c11-7(17)8-13-14-10-16(8)15-9(18-10)5-3-1-2-4-6(5)12/h1-4H.
What are the key properties of 6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carbonyl chloride?
6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carbonyl chloride has a molecular weight of 282.69 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carbonyl chloride is sourced from PubChem (CID 50895897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).