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

C16H11BrN4OS — CID 24824887

IUPAC3-(3-bromophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3c(-c4cccc(Br)c4)nnc3s2)cc1
InChIInChI=1S/C16H11BrN4OS/c1-22-13-7-5-10(6-8-13)15-20-21-14(18-19-16(21)23-15)11-3-2-4-12(17)9-11/h2-9H,1H3
InChIKeyUFOKRUZZFVCWKA-UHFFFAOYSA-N
MW387.26 g/mol
LogP4.29
Rot. Bonds3

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

3-(3-bromophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 24824887) has the molecular formula C16H11BrN4OS and a molecular weight of 387.26 g/mol. Its IUPAC name is 3-(3-bromophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(3-bromophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID24824887
Molecular FormulaC16H11BrN4OS
Molecular Weight387.26 g/mol
Exact Mass385.98
IUPAC Name3-(3-bromophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3c(-c4cccc(Br)c4)nnc3s2)cc1
InChIInChI=1S/C16H11BrN4OS/c1-22-13-7-5-10(6-8-13)15-20-21-14(18-19-16(21)23-15)11-3-2-4-12(17)9-11/h2-9H,1H3
InChIKeyUFOKRUZZFVCWKA-UHFFFAOYSA-N
XLogP4.29
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3-bromophenyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840636
3-(4-fluorophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 666433
3-(4-chlorophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 929794
6-(4-fluorophenyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 854617
3-(2-bromo-5-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 57396508
3-(2-methoxyphenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 932926
3-(3-chlorophenyl)-6-[4-[3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11577531
3-(1H-indol-2-yl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135652818
6-(3,5-dimethoxyphenyl)-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 5311864
6-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3333072
3-(3-fluorophenyl)-6-(4-propoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 16766996
6-(4-methoxyphenyl)-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6493863

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(3-bromophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 24824887) is 3-(3-bromophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(3-bromophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(3-bromophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(-c2nn3c(-c4cccc(Br)c4)nnc3s2)cc1.
What is the InChIKey of 3-(3-bromophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is UFOKRUZZFVCWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4OS/c1-22-13-7-5-10(6-8-13)15-20-21-14(18-19-16(21)23-15)11-3-2-4-12(17)9-11/h2-9H,1H3.
What are the key properties of 3-(3-bromophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(3-bromophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 387.26 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 24824887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).