4-bromo-2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline

C13H14BrN5S — CID 114353429

IUPAC4-bromo-2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
SMILESCC(C)(C)c1nnc2sc(-c3cc(Br)ccc3N)nn12
InChIInChI=1S/C13H14BrN5S/c1-13(2,3)11-16-17-12-19(11)18-10(20-12)8-6-7(14)4-5-9(8)15/h4-6H,15H2,1-3H3
InChIKeyVMVBAQKAJVKRJJ-UHFFFAOYSA-N
MW352.26 g/mol
LogP3.49
Rot. Bonds1

About 4-bromo-2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline

4-bromo-2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline (PubChem CID 114353429) has the molecular formula C13H14BrN5S and a molecular weight of 352.26 g/mol. Its IUPAC name is 4-bromo-2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline.

Molecular Properties

Compound Name4-bromo-2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
PubChem CID114353429
Molecular FormulaC13H14BrN5S
Molecular Weight352.26 g/mol
Exact Mass351.02
IUPAC Name4-bromo-2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
SMILESCC(C)(C)c1nnc2sc(-c3cc(Br)ccc3N)nn12
InChIInChI=1S/C13H14BrN5S/c1-13(2,3)11-16-17-12-19(11)18-10(20-12)8-6-7(14)4-5-9(8)15/h4-6H,15H2,1-3H3
InChIKeyVMVBAQKAJVKRJJ-UHFFFAOYSA-N
XLogP3.49
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,4-dibromo-6-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 114353531
2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-chloroaniline
CID 114353430
4-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pyridin-3-amine
CID 114353436
2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluorophenol
CID 136789814
2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-chlorophenol
CID 136991453
3-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4,5-dimethylthiophen-2-amine
CID 114353361
2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-(trifluoromethyl)aniline
CID 114351996
3,6-ditert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 164706286
5-bromo-2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
CID 136983529
2-methyl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 82048281
4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,3-diol
CID 136903903
2-[4-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)triazol-1-yl]ethanamine
CID 114353517

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The IUPAC name of 4-bromo-2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline (CID 114353429) is 4-bromo-2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline.
What is the SMILES notation for 4-bromo-2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The canonical SMILES for 4-bromo-2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline is CC(C)(C)c1nnc2sc(-c3cc(Br)ccc3N)nn12.
What is the InChIKey of 4-bromo-2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The InChIKey is VMVBAQKAJVKRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN5S/c1-13(2,3)11-16-17-12-19(11)18-10(20-12)8-6-7(14)4-5-9(8)15/h4-6H,15H2,1-3H3.
What are the key properties of 4-bromo-2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
4-bromo-2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline has a molecular weight of 352.26 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline is sourced from PubChem (CID 114353429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).