3-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5-methyl-1,2-oxazole

C14H10BrN5OS — CID 11132549

IUPAC3-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5-methyl-1,2-oxazole
SMILESCc1cc(-c2nnc3n2N=C(c2ccc(Br)cc2)CS3)no1
InChIInChI=1S/C14H10BrN5OS/c1-8-6-11(19-21-8)13-16-17-14-20(13)18-12(7-22-14)9-2-4-10(15)5-3-9/h2-6H,7H2,1H3
InChIKeyVBBWAPIVIXTPBL-UHFFFAOYSA-N
MW376.24 g/mol
LogP3.36
Rot. Bonds2

About 3-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5-methyl-1,2-oxazole

3-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5-methyl-1,2-oxazole (PubChem CID 11132549) has the molecular formula C14H10BrN5OS and a molecular weight of 376.24 g/mol. Its IUPAC name is 3-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5-methyl-1,2-oxazole
PubChem CID11132549
Molecular FormulaC14H10BrN5OS
Molecular Weight376.24 g/mol
Exact Mass374.98
IUPAC Name3-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5-methyl-1,2-oxazole
SMILESCc1cc(-c2nnc3n2N=C(c2ccc(Br)cc2)CS3)no1
InChIInChI=1S/C14H10BrN5OS/c1-8-6-11(19-21-8)13-16-17-14-20(13)18-12(7-22-14)9-2-4-10(15)5-3-9/h2-6H,7H2,1H3
InChIKeyVBBWAPIVIXTPBL-UHFFFAOYSA-N
XLogP3.36
TPSA69.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.24
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5-methyl-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5-methyl-1,2-oxazole (CID 11132549) is 3-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5-methyl-1,2-oxazole is Cc1cc(-c2nnc3n2N=C(c2ccc(Br)cc2)CS3)no1.
What is the InChIKey of 3-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5-methyl-1,2-oxazole?
The InChIKey is VBBWAPIVIXTPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN5OS/c1-8-6-11(19-21-8)13-16-17-14-20(13)18-12(7-22-14)9-2-4-10(15)5-3-9/h2-6H,7H2,1H3.
What are the key properties of 3-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5-methyl-1,2-oxazole?
3-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5-methyl-1,2-oxazole has a molecular weight of 376.24 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 11132549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).