N-(4-bromo-2-fluorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide

C13H9BrFN5OS — CID 17424076

IUPACN-(4-bromo-2-fluorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
SMILESO=C(CSc1nc2ncccn2n1)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H9BrFN5OS/c14-8-2-3-10(9(15)6-8)17-11(21)7-22-13-18-12-16-4-1-5-20(12)19-13/h1-6H,7H2,(H,17,21)
InChIKeyOCSUHNFXFVCEJQ-UHFFFAOYSA-N
MW382.22 g/mol
LogP2.76
Rot. Bonds4

About N-(4-bromo-2-fluorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide

N-(4-bromo-2-fluorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide (PubChem CID 17424076) has the molecular formula C13H9BrFN5OS and a molecular weight of 382.22 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
PubChem CID17424076
Molecular FormulaC13H9BrFN5OS
Molecular Weight382.22 g/mol
Exact Mass380.97
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
SMILESO=C(CSc1nc2ncccn2n1)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H9BrFN5OS/c14-8-2-3-10(9(15)6-8)17-11(21)7-22-13-18-12-16-4-1-5-20(12)19-13/h1-6H,7H2,(H,17,21)
InChIKeyOCSUHNFXFVCEJQ-UHFFFAOYSA-N
XLogP2.76
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.22
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-bromo-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2351076
N-(5-fluoro-2-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 18130890
N-(4-chlorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 41351214
N-[2-(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 37196904
N-(4-bromo-2-fluorophenyl)-2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetamide
CID 4318099
N-(2-methoxy-5-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 46672655
N-(4-chloro-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 743539
N-[2-(cyanomethylsulfanyl)phenyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 41351979
N-(4-bromo-2-fluorophenyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 16520358
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 18130905
N-(2,4-difluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 1169223
N-(4-morpholin-4-ylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 18130886

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide (CID 17424076) is N-(4-bromo-2-fluorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide is O=C(CSc1nc2ncccn2n1)Nc1ccc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide?
The InChIKey is OCSUHNFXFVCEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN5OS/c14-8-2-3-10(9(15)6-8)17-11(21)7-22-13-18-12-16-4-1-5-20(12)19-13/h1-6H,7H2,(H,17,21).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide?
N-(4-bromo-2-fluorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide has a molecular weight of 382.22 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide is sourced from PubChem (CID 17424076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).