6-(5-bromofuran-2-yl)-3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C13H5BrCl2N4OS — CID 664946

IUPAC6-(5-bromofuran-2-yl)-3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(-c2nnc3sc(-c4ccc(Br)o4)nn23)c(Cl)c1
InChIInChI=1S/C13H5BrCl2N4OS/c14-10-4-3-9(21-10)12-19-20-11(17-18-13(20)22-12)7-2-1-6(15)5-8(7)16/h1-5H
InChIKeyRFNGTRVQDKSZKF-UHFFFAOYSA-N
MW416.09 g/mol
LogP5.18
Rot. Bonds2

About 6-(5-bromofuran-2-yl)-3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(5-bromofuran-2-yl)-3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 664946) has the molecular formula C13H5BrCl2N4OS and a molecular weight of 416.09 g/mol. Its IUPAC name is 6-(5-bromofuran-2-yl)-3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(5-bromofuran-2-yl)-3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID664946
Molecular FormulaC13H5BrCl2N4OS
Molecular Weight416.09 g/mol
Exact Mass413.87
IUPAC Name6-(5-bromofuran-2-yl)-3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(-c2nnc3sc(-c4ccc(Br)o4)nn23)c(Cl)c1
InChIInChI=1S/C13H5BrCl2N4OS/c14-10-4-3-9(21-10)12-19-20-11(17-18-13(20)22-12)7-2-1-6(15)5-8(7)16/h1-5H
InChIKeyRFNGTRVQDKSZKF-UHFFFAOYSA-N
XLogP5.18
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.09
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(5-bromofuran-2-yl)-3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(5-bromofuran-2-yl)-3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 664946) is 6-(5-bromofuran-2-yl)-3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(5-bromofuran-2-yl)-3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(5-bromofuran-2-yl)-3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccc(-c2nnc3sc(-c4ccc(Br)o4)nn23)c(Cl)c1.
What is the InChIKey of 6-(5-bromofuran-2-yl)-3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is RFNGTRVQDKSZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5BrCl2N4OS/c14-10-4-3-9(21-10)12-19-20-11(17-18-13(20)22-12)7-2-1-6(15)5-8(7)16/h1-5H.
What are the key properties of 6-(5-bromofuran-2-yl)-3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(5-bromofuran-2-yl)-3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 416.09 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromofuran-2-yl)-3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 664946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).