6-(4-chlorophenyl)-3-(2,4-dichloro-5-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C15H6Cl3FN4S — CID 24744302

IUPAC6-(4-chlorophenyl)-3-(2,4-dichloro-5-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1cc(-c2nnc3sc(-c4ccc(Cl)cc4)nn23)c(Cl)cc1Cl
InChIInChI=1S/C15H6Cl3FN4S/c16-8-3-1-7(2-4-8)14-22-23-13(20-21-15(23)24-14)9-5-12(19)11(18)6-10(9)17/h1-6H
InChIKeySJGUNBKGOXHYGZ-UHFFFAOYSA-N
MW399.67 g/mol
LogP5.62
Rot. Bonds2

About 6-(4-chlorophenyl)-3-(2,4-dichloro-5-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(4-chlorophenyl)-3-(2,4-dichloro-5-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 24744302) has the molecular formula C15H6Cl3FN4S and a molecular weight of 399.67 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-(2,4-dichloro-5-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-(2,4-dichloro-5-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID24744302
Molecular FormulaC15H6Cl3FN4S
Molecular Weight399.67 g/mol
Exact Mass397.94
IUPAC Name6-(4-chlorophenyl)-3-(2,4-dichloro-5-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1cc(-c2nnc3sc(-c4ccc(Cl)cc4)nn23)c(Cl)cc1Cl
InChIInChI=1S/C15H6Cl3FN4S/c16-8-3-1-7(2-4-8)14-22-23-13(20-21-15(23)24-14)9-5-12(19)11(18)6-10(9)17/h1-6H
InChIKeySJGUNBKGOXHYGZ-UHFFFAOYSA-N
XLogP5.62
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.67
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-(2,4-dichloro-5-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(4-chlorophenyl)-3-(2,4-dichloro-5-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 24744302) is 6-(4-chlorophenyl)-3-(2,4-dichloro-5-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(4-chlorophenyl)-3-(2,4-dichloro-5-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(4-chlorophenyl)-3-(2,4-dichloro-5-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Fc1cc(-c2nnc3sc(-c4ccc(Cl)cc4)nn23)c(Cl)cc1Cl.
What is the InChIKey of 6-(4-chlorophenyl)-3-(2,4-dichloro-5-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is SJGUNBKGOXHYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6Cl3FN4S/c16-8-3-1-7(2-4-8)14-22-23-13(20-21-15(23)24-14)9-5-12(19)11(18)6-10(9)17/h1-6H.
What are the key properties of 6-(4-chlorophenyl)-3-(2,4-dichloro-5-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(4-chlorophenyl)-3-(2,4-dichloro-5-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 399.67 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-(2,4-dichloro-5-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 24744302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).