6-(3-bromo-4-fluorophenyl)-3-thiophen-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C13H6BrFN4S2 — CID 46949134

IUPAC6-(3-bromo-4-fluorophenyl)-3-thiophen-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1ccc(-c2nn3c(-c4ccsc4)nnc3s2)cc1Br
InChIInChI=1S/C13H6BrFN4S2/c14-9-5-7(1-2-10(9)15)12-18-19-11(8-3-4-20-6-8)16-17-13(19)21-12/h1-6H
InChIKeyUIIFMWJBPMVWJZ-UHFFFAOYSA-N
MW381.26 g/mol
LogP4.48
Rot. Bonds2

About 6-(3-bromo-4-fluorophenyl)-3-thiophen-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(3-bromo-4-fluorophenyl)-3-thiophen-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 46949134) has the molecular formula C13H6BrFN4S2 and a molecular weight of 381.26 g/mol. Its IUPAC name is 6-(3-bromo-4-fluorophenyl)-3-thiophen-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(3-bromo-4-fluorophenyl)-3-thiophen-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID46949134
Molecular FormulaC13H6BrFN4S2
Molecular Weight381.26 g/mol
Exact Mass379.92
IUPAC Name6-(3-bromo-4-fluorophenyl)-3-thiophen-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1ccc(-c2nn3c(-c4ccsc4)nnc3s2)cc1Br
InChIInChI=1S/C13H6BrFN4S2/c14-9-5-7(1-2-10(9)15)12-18-19-11(8-3-4-20-6-8)16-17-13(19)21-12/h1-6H
InChIKeyUIIFMWJBPMVWJZ-UHFFFAOYSA-N
XLogP4.48
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-4-fluorophenyl)-3-thiophen-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(3-bromo-4-fluorophenyl)-3-thiophen-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 46949134) is 6-(3-bromo-4-fluorophenyl)-3-thiophen-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(3-bromo-4-fluorophenyl)-3-thiophen-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(3-bromo-4-fluorophenyl)-3-thiophen-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Fc1ccc(-c2nn3c(-c4ccsc4)nnc3s2)cc1Br.
What is the InChIKey of 6-(3-bromo-4-fluorophenyl)-3-thiophen-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is UIIFMWJBPMVWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrFN4S2/c14-9-5-7(1-2-10(9)15)12-18-19-11(8-3-4-20-6-8)16-17-13(19)21-12/h1-6H.
What are the key properties of 6-(3-bromo-4-fluorophenyl)-3-thiophen-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(3-bromo-4-fluorophenyl)-3-thiophen-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 381.26 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-4-fluorophenyl)-3-thiophen-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 46949134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).