3-bromo-5-(2-tert-butylphenyl)-1,2,4-thiadiazole

C12H13BrN2S — CID 102943332

IUPAC3-bromo-5-(2-tert-butylphenyl)-1,2,4-thiadiazole
SMILESCC(C)(C)c1ccccc1-c1nc(Br)ns1
InChIInChI=1S/C12H13BrN2S/c1-12(2,3)9-7-5-4-6-8(9)10-14-11(13)15-16-10/h4-7H,1-3H3
InChIKeyOYQFZWDBGNKSCR-UHFFFAOYSA-N
MW297.22 g/mol
LogP4.27
Rot. Bonds1

About 3-bromo-5-(2-tert-butylphenyl)-1,2,4-thiadiazole

3-bromo-5-(2-tert-butylphenyl)-1,2,4-thiadiazole (PubChem CID 102943332) has the molecular formula C12H13BrN2S and a molecular weight of 297.22 g/mol. Its IUPAC name is 3-bromo-5-(2-tert-butylphenyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-bromo-5-(2-tert-butylphenyl)-1,2,4-thiadiazole
PubChem CID102943332
Molecular FormulaC12H13BrN2S
Molecular Weight297.22 g/mol
Exact Mass296.00
IUPAC Name3-bromo-5-(2-tert-butylphenyl)-1,2,4-thiadiazole
SMILESCC(C)(C)c1ccccc1-c1nc(Br)ns1
InChIInChI=1S/C12H13BrN2S/c1-12(2,3)9-7-5-4-6-8(9)10-14-11(13)15-16-10/h4-7H,1-3H3
InChIKeyOYQFZWDBGNKSCR-UHFFFAOYSA-N
XLogP4.27
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-bromo-5-(2-tert-butylphenyl)-1,2,4-thiadiazole with MolForge

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

Launch Full Analysis

Related Compounds

3-bromo-5-(2,6-dimethyl-3-pyridinyl)-1,2,4-thiadiazole
CID 102943434
3-bromo-5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-thiadiazole
CID 155681917
1-tert-butyl-2-(2-tert-butylphenyl)benzene;phosphane
CID 67329738
2,4-bis(2-tert-butylphenyl)-6-methyl-1,3,5-triazine
CID 168805971
3-bromo-5-(5-fluoro-2-methylphenyl)-1,2,4-thiadiazole
CID 102943436
5-(1-benzofuran-3-yl)-3-bromo-1,2,4-thiadiazole
CID 102943393
3-bromo-5-quinolin-2-yl-1,2,4-thiadiazole
CID 102943376
1-(2-tert-butylphenyl)-2,3,4,5,6-pentafluorobenzene
CID 54238945
2,3-ditert-butyltetraphenylene
CID 166497085
[(1S)-4-(3-bromo-1,2,4-thiadiazol-5-yl)-1-tert-butyl-2,3-dihydroinden-1-yl] carbamate
CID 152553790
4-(3-bromo-1,2,4-thiadiazol-5-yl)-N,N-dimethylaniline
CID 102943222
CID 175472927
CID 175472927

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-tert-butylphenyl)-1,2,4-thiadiazole?
The IUPAC name of 3-bromo-5-(2-tert-butylphenyl)-1,2,4-thiadiazole (CID 102943332) is 3-bromo-5-(2-tert-butylphenyl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-bromo-5-(2-tert-butylphenyl)-1,2,4-thiadiazole?
The canonical SMILES for 3-bromo-5-(2-tert-butylphenyl)-1,2,4-thiadiazole is CC(C)(C)c1ccccc1-c1nc(Br)ns1.
What is the InChIKey of 3-bromo-5-(2-tert-butylphenyl)-1,2,4-thiadiazole?
The InChIKey is OYQFZWDBGNKSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2S/c1-12(2,3)9-7-5-4-6-8(9)10-14-11(13)15-16-10/h4-7H,1-3H3.
What are the key properties of 3-bromo-5-(2-tert-butylphenyl)-1,2,4-thiadiazole?
3-bromo-5-(2-tert-butylphenyl)-1,2,4-thiadiazole has a molecular weight of 297.22 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-tert-butylphenyl)-1,2,4-thiadiazole is sourced from PubChem (CID 102943332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).