3-(4-bromophenyl)-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C13H7BrN6S — CID 25239862

IUPAC3-(4-bromophenyl)-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESBrc1ccc(-c2nnc3sc(-c4cnccn4)nn23)cc1
InChIInChI=1S/C13H7BrN6S/c14-9-3-1-8(2-4-9)11-17-18-13-20(11)19-12(21-13)10-7-15-5-6-16-10/h1-7H
InChIKeyGWIJDMCPGFYREX-UHFFFAOYSA-N
MW359.21 g/mol
LogP3.07
Rot. Bonds2

About 3-(4-bromophenyl)-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(4-bromophenyl)-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 25239862) has the molecular formula C13H7BrN6S and a molecular weight of 359.21 g/mol. Its IUPAC name is 3-(4-bromophenyl)-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID25239862
Molecular FormulaC13H7BrN6S
Molecular Weight359.21 g/mol
Exact Mass357.96
IUPAC Name3-(4-bromophenyl)-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESBrc1ccc(-c2nnc3sc(-c4cnccn4)nn23)cc1
InChIInChI=1S/C13H7BrN6S/c14-9-3-1-8(2-4-9)11-17-18-13-20(11)19-12(21-13)10-7-15-5-6-16-10/h1-7H
InChIKeyGWIJDMCPGFYREX-UHFFFAOYSA-N
XLogP3.07
TPSA68.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(4-bromophenyl)-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 25239862) is 3-(4-bromophenyl)-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(4-bromophenyl)-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(4-bromophenyl)-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Brc1ccc(-c2nnc3sc(-c4cnccn4)nn23)cc1.
What is the InChIKey of 3-(4-bromophenyl)-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is GWIJDMCPGFYREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrN6S/c14-9-3-1-8(2-4-9)11-17-18-13-20(11)19-12(21-13)10-7-15-5-6-16-10/h1-7H.
What are the key properties of 3-(4-bromophenyl)-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(4-bromophenyl)-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 359.21 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 25239862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).