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

C15H9BrN4S — CID 2229122

IUPAC3-(2-bromophenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESBrc1ccccc1-c1nnc2sc(-c3ccccc3)nn12
InChIInChI=1S/C15H9BrN4S/c16-12-9-5-4-8-11(12)13-17-18-15-20(13)19-14(21-15)10-6-2-1-3-7-10/h1-9H
InChIKeyNVPAJOOCKOKUED-UHFFFAOYSA-N
MW357.24 g/mol
LogP4.28
Rot. Bonds2

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

3-(2-bromophenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 2229122) has the molecular formula C15H9BrN4S and a molecular weight of 357.24 g/mol. Its IUPAC name is 3-(2-bromophenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(2-bromophenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID2229122
Molecular FormulaC15H9BrN4S
Molecular Weight357.24 g/mol
Exact Mass355.97
IUPAC Name3-(2-bromophenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESBrc1ccccc1-c1nnc2sc(-c3ccccc3)nn12
InChIInChI=1S/C15H9BrN4S/c16-12-9-5-4-8-11(12)13-17-18-15-20(13)19-14(21-15)10-6-2-1-3-7-10/h1-9H
InChIKeyNVPAJOOCKOKUED-UHFFFAOYSA-N
XLogP4.28
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(2-bromophenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 2229122) is 3-(2-bromophenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(2-bromophenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(2-bromophenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Brc1ccccc1-c1nnc2sc(-c3ccccc3)nn12.
What is the InChIKey of 3-(2-bromophenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is NVPAJOOCKOKUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN4S/c16-12-9-5-4-8-11(12)13-17-18-15-20(13)19-14(21-15)10-6-2-1-3-7-10/h1-9H.
What are the key properties of 3-(2-bromophenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2-bromophenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 357.24 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 2229122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).