3-(4-bromo-2-fluorophenyl)-6-(4-methylthiadiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C12H6BrFN6S2 — CID 52899392

IUPAC3-(4-bromo-2-fluorophenyl)-6-(4-methylthiadiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nnsc1-c1nn2c(-c3ccc(Br)cc3F)nnc2s1
InChIInChI=1S/C12H6BrFN6S2/c1-5-9(22-19-15-5)11-18-20-10(16-17-12(20)21-11)7-3-2-6(13)4-8(7)14/h2-4H,1H3
InChIKeyLJSBDNKEEKSFKP-UHFFFAOYSA-N
MW397.26 g/mol
LogP3.58
Rot. Bonds2

About 3-(4-bromo-2-fluorophenyl)-6-(4-methylthiadiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(4-bromo-2-fluorophenyl)-6-(4-methylthiadiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 52899392) has the molecular formula C12H6BrFN6S2 and a molecular weight of 397.26 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-6-(4-methylthiadiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-6-(4-methylthiadiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID52899392
Molecular FormulaC12H6BrFN6S2
Molecular Weight397.26 g/mol
Exact Mass395.93
IUPAC Name3-(4-bromo-2-fluorophenyl)-6-(4-methylthiadiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nnsc1-c1nn2c(-c3ccc(Br)cc3F)nnc2s1
InChIInChI=1S/C12H6BrFN6S2/c1-5-9(22-19-15-5)11-18-20-10(16-17-12(20)21-11)7-3-2-6(13)4-8(7)14/h2-4H,1H3
InChIKeyLJSBDNKEEKSFKP-UHFFFAOYSA-N
XLogP3.58
TPSA68.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(4-bromo-2-fluorophenyl)-6-(4-methylthiadiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]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-(3,4-difluorophenyl)-6-(4-methylthiadiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 56762992
6-(5-ethyl-1-methylpyrazol-3-yl)-3-(4-methylthiadiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 45276315
6-(3-bromo-4-fluorophenyl)-3-(2,5-difluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 42568658
6-(2,4-difluorophenyl)-3-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 16766001
3-(4-chloro-2-fluorophenyl)-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 45492905
3,6-bis(2,3-difluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 42569136
2-bromo-5-(4-bromo-2-fluorophenyl)-1,3,4-thiadiazole
CID 59525067
6-(2-fluorophenyl)-3-(3-methylthiophen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 42581251
3-(4-chloro-2-fluorophenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 45495364
5-bromo-2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
CID 136983529
3-pyridin-4-yl-6-(2,3,4-trifluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 51048897
3-(5-chloro-2-methoxyphenyl)-6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 26434308

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-6-(4-methylthiadiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-6-(4-methylthiadiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 52899392) is 3-(4-bromo-2-fluorophenyl)-6-(4-methylthiadiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-6-(4-methylthiadiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-6-(4-methylthiadiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1nnsc1-c1nn2c(-c3ccc(Br)cc3F)nnc2s1.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-6-(4-methylthiadiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is LJSBDNKEEKSFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrFN6S2/c1-5-9(22-19-15-5)11-18-20-10(16-17-12(20)21-11)7-3-2-6(13)4-8(7)14/h2-4H,1H3.
What are the key properties of 3-(4-bromo-2-fluorophenyl)-6-(4-methylthiadiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(4-bromo-2-fluorophenyl)-6-(4-methylthiadiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 397.26 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-6-(4-methylthiadiazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 52899392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).