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

C12H7BrN4OS2 — CID 51044697

IUPAC3-(5-bromothiophen-2-yl)-6-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1occc1-c1nn2c(-c3ccc(Br)s3)nnc2s1
InChIInChI=1S/C12H7BrN4OS2/c1-6-7(4-5-18-6)11-16-17-10(14-15-12(17)20-11)8-2-3-9(13)19-8/h2-5H,1H3
InChIKeyAHJXCTWHSCBCRG-UHFFFAOYSA-N
MW367.25 g/mol
LogP4.25
Rot. Bonds2

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

3-(5-bromothiophen-2-yl)-6-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 51044697) has the molecular formula C12H7BrN4OS2 and a molecular weight of 367.25 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-6-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-6-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID51044697
Molecular FormulaC12H7BrN4OS2
Molecular Weight367.25 g/mol
Exact Mass365.92
IUPAC Name3-(5-bromothiophen-2-yl)-6-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1occc1-c1nn2c(-c3ccc(Br)s3)nnc2s1
InChIInChI=1S/C12H7BrN4OS2/c1-6-7(4-5-18-6)11-16-17-10(14-15-12(17)20-11)8-2-3-9(13)19-8/h2-5H,1H3
InChIKeyAHJXCTWHSCBCRG-UHFFFAOYSA-N
XLogP4.25
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.25
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-6-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(5-bromothiophen-2-yl)-6-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 51044697) is 3-(5-bromothiophen-2-yl)-6-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-6-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-6-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1occc1-c1nn2c(-c3ccc(Br)s3)nnc2s1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-6-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is AHJXCTWHSCBCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN4OS2/c1-6-7(4-5-18-6)11-16-17-10(14-15-12(17)20-11)8-2-3-9(13)19-8/h2-5H,1H3.
What are the key properties of 3-(5-bromothiophen-2-yl)-6-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(5-bromothiophen-2-yl)-6-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 367.25 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-6-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 51044697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).