1-[(2-bromo-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

C15H9BrFN3S2 — CID 24596275

IUPAC1-[(2-bromo-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESFc1ccc(CSc2nnc3sc4ccccc4n23)c(Br)c1
InChIInChI=1S/C15H9BrFN3S2/c16-11-7-10(17)6-5-9(11)8-21-14-18-19-15-20(14)12-3-1-2-4-13(12)22-15/h1-7H,8H2
InChIKeyFKJXFCGCOFCWCX-UHFFFAOYSA-N
MW394.29 g/mol
LogP5.14
Rot. Bonds3

About 1-[(2-bromo-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

1-[(2-bromo-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (PubChem CID 24596275) has the molecular formula C15H9BrFN3S2 and a molecular weight of 394.29 g/mol. Its IUPAC name is 1-[(2-bromo-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.

Molecular Properties

Compound Name1-[(2-bromo-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
PubChem CID24596275
Molecular FormulaC15H9BrFN3S2
Molecular Weight394.29 g/mol
Exact Mass392.94
IUPAC Name1-[(2-bromo-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESFc1ccc(CSc2nnc3sc4ccccc4n23)c(Br)c1
InChIInChI=1S/C15H9BrFN3S2/c16-11-7-10(17)6-5-9(11)8-21-14-18-19-15-20(14)12-3-1-2-4-13(12)22-15/h1-7H,8H2
InChIKeyFKJXFCGCOFCWCX-UHFFFAOYSA-N
XLogP5.14
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.29
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(thiophen-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 718274
1-(1H-benzimidazol-2-ylmethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 687970
methyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)benzoate
CID 51140562
2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetohydrazide
CID 71575518
7,8-dimethyl-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-2-one
CID 2612746
2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)quinazolin-4-amine
CID 17451357
1-(2-fluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanol
CID 71942966
N-methyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 35717887
N-(2,6-difluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 982625
3-(3-chlorophenyl)-5-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 27715048
1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 55860028
1-thiophen-2-yl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 706047

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The IUPAC name of 1-[(2-bromo-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (CID 24596275) is 1-[(2-bromo-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.
What is the SMILES notation for 1-[(2-bromo-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The canonical SMILES for 1-[(2-bromo-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is Fc1ccc(CSc2nnc3sc4ccccc4n23)c(Br)c1.
What is the InChIKey of 1-[(2-bromo-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The InChIKey is FKJXFCGCOFCWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrFN3S2/c16-11-7-10(17)6-5-9(11)8-21-14-18-19-15-20(14)12-3-1-2-4-13(12)22-15/h1-7H,8H2.
What are the key properties of 1-[(2-bromo-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
1-[(2-bromo-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole has a molecular weight of 394.29 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is sourced from PubChem (CID 24596275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).