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

C13H6BrClN4OS — CID 665202

IUPAC6-(5-bromofuran-2-yl)-3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(-c2nnc3sc(-c4ccc(Br)o4)nn23)cc1
InChIInChI=1S/C13H6BrClN4OS/c14-10-6-5-9(20-10)12-18-19-11(16-17-13(19)21-12)7-1-3-8(15)4-2-7/h1-6H
InChIKeyPHKYMQGLMUFKFZ-UHFFFAOYSA-N
MW381.64 g/mol
LogP4.53
Rot. Bonds2

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

6-(5-bromofuran-2-yl)-3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 665202) has the molecular formula C13H6BrClN4OS and a molecular weight of 381.64 g/mol. Its IUPAC name is 6-(5-bromofuran-2-yl)-3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(5-bromofuran-2-yl)-3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID665202
Molecular FormulaC13H6BrClN4OS
Molecular Weight381.64 g/mol
Exact Mass379.91
IUPAC Name6-(5-bromofuran-2-yl)-3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(-c2nnc3sc(-c4ccc(Br)o4)nn23)cc1
InChIInChI=1S/C13H6BrClN4OS/c14-10-6-5-9(20-10)12-18-19-11(16-17-13(19)21-12)7-1-3-8(15)4-2-7/h1-6H
InChIKeyPHKYMQGLMUFKFZ-UHFFFAOYSA-N
XLogP4.53
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.64
LogP ≤ 54.53
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-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(5-bromofuran-2-yl)-3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 665202) is 6-(5-bromofuran-2-yl)-3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(5-bromofuran-2-yl)-3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(5-bromofuran-2-yl)-3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccc(-c2nnc3sc(-c4ccc(Br)o4)nn23)cc1.
What is the InChIKey of 6-(5-bromofuran-2-yl)-3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is PHKYMQGLMUFKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrClN4OS/c14-10-6-5-9(20-10)12-18-19-11(16-17-13(19)21-12)7-1-3-8(15)4-2-7/h1-6H.
What are the key properties of 6-(5-bromofuran-2-yl)-3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(5-bromofuran-2-yl)-3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 381.64 g/mol, XLogP of 4.53, 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-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 665202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).