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

C13H10BrFN4S — CID 51043337

IUPAC3-(3-bromo-4-fluorophenyl)-6-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1ccc(-c2nnc3sc(C4CCC4)nn23)cc1Br
InChIInChI=1S/C13H10BrFN4S/c14-9-6-8(4-5-10(9)15)11-16-17-13-19(11)18-12(20-13)7-2-1-3-7/h4-7H,1-3H2
InChIKeyUTLYOVMWPFZVOV-UHFFFAOYSA-N
MW353.22 g/mol
LogP4.02
Rot. Bonds2

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

3-(3-bromo-4-fluorophenyl)-6-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 51043337) has the molecular formula C13H10BrFN4S and a molecular weight of 353.22 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-6-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)-6-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID51043337
Molecular FormulaC13H10BrFN4S
Molecular Weight353.22 g/mol
Exact Mass351.98
IUPAC Name3-(3-bromo-4-fluorophenyl)-6-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1ccc(-c2nnc3sc(C4CCC4)nn23)cc1Br
InChIInChI=1S/C13H10BrFN4S/c14-9-6-8(4-5-10(9)15)11-16-17-13-19(11)18-12(20-13)7-2-1-3-7/h4-7H,1-3H2
InChIKeyUTLYOVMWPFZVOV-UHFFFAOYSA-N
XLogP4.02
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(3-bromo-4-fluorophenyl)-6-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole with MolForge

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Related Compounds

3,6-Diphenyl-1,2,4-triazolo(3,4-b)(1,3,4)thiadiazole
CID 206167
1,2,4-Triazolo(3,4-b)(1,3,4)thiadiazole, 3-phenyl-6-(phenylmethyl)-
CID 7313623
6-Benzyl-3-(2-bromophenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2230305
3-(2-Fluorophenyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2988707
3-Cyclohexyl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662246
3-(4-Fluorophenyl)-6-(2-phenylethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850632
3,6-Bis(3-fluorophenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850881
3-(4-Bromophenyl)-6-(4-fluorophenyl)-1,2,4-triazolo(3,4-b)(1,3,4)thiadiazole
CID 991133
6-(3-Fluorophenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3595954
3-(3-Fluorophenyl)-6-(3-phenylpropyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 16427004
6-(4-Fluorophenyl)-3-methyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850435
3-Benzyl-6-(3-fluorophenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850601

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenyl)-6-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)-6-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 51043337) is 3-(3-bromo-4-fluorophenyl)-6-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)-6-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-6-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Fc1ccc(-c2nnc3sc(C4CCC4)nn23)cc1Br.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)-6-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is UTLYOVMWPFZVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN4S/c14-9-6-8(4-5-10(9)15)11-16-17-13-19(11)18-12(20-13)7-2-1-3-7/h4-7H,1-3H2.
What are the key properties of 3-(3-bromo-4-fluorophenyl)-6-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(3-bromo-4-fluorophenyl)-6-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 353.22 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenyl)-6-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 51043337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).