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

C13H13Br2N5S — CID 114353531

IUPAC2,4-dibromo-6-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
SMILESCC(C)(C)c1nnc2sc(-c3cc(Br)cc(Br)c3N)nn12
InChIInChI=1S/C13H13Br2N5S/c1-13(2,3)11-17-18-12-20(11)19-10(21-12)7-4-6(14)5-8(15)9(7)16/h4-5H,16H2,1-3H3
InChIKeyNNVXZGCNCHELQP-UHFFFAOYSA-N
MW431.16 g/mol
LogP4.26
Rot. Bonds1

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

2,4-dibromo-6-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline (PubChem CID 114353531) has the molecular formula C13H13Br2N5S and a molecular weight of 431.16 g/mol. Its IUPAC name is 2,4-dibromo-6-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline.

Molecular Properties

Compound Name2,4-dibromo-6-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
PubChem CID114353531
Molecular FormulaC13H13Br2N5S
Molecular Weight431.16 g/mol
Exact Mass428.93
IUPAC Name2,4-dibromo-6-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
SMILESCC(C)(C)c1nnc2sc(-c3cc(Br)cc(Br)c3N)nn12
InChIInChI=1S/C13H13Br2N5S/c1-13(2,3)11-17-18-12-20(11)19-10(21-12)7-4-6(14)5-8(15)9(7)16/h4-5H,16H2,1-3H3
InChIKeyNNVXZGCNCHELQP-UHFFFAOYSA-N
XLogP4.26
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.16
LogP ≤ 54.26
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

4-bromo-2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 114353429
2,4-dibromo-6-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 114354445
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
3,6-ditert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 164706286
2-bromo-6-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 114354667
2-[4-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)triazol-1-yl]ethanamine
CID 114353517
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

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The IUPAC name of 2,4-dibromo-6-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline (CID 114353531) is 2,4-dibromo-6-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline.
What is the SMILES notation for 2,4-dibromo-6-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The canonical SMILES for 2,4-dibromo-6-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline is CC(C)(C)c1nnc2sc(-c3cc(Br)cc(Br)c3N)nn12.
What is the InChIKey of 2,4-dibromo-6-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The InChIKey is NNVXZGCNCHELQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2N5S/c1-13(2,3)11-17-18-12-20(11)19-10(21-12)7-4-6(14)5-8(15)9(7)16/h4-5H,16H2,1-3H3.
What are the key properties of 2,4-dibromo-6-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
2,4-dibromo-6-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline has a molecular weight of 431.16 g/mol, XLogP of 4.26, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline is sourced from PubChem (CID 114353531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).