2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide

C12H11BrF3N5OS — CID 2408149

IUPAC2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(C(F)(F)F)n2N)c(Br)c1
InChIInChI=1S/C12H11BrF3N5OS/c1-6-2-3-8(7(13)4-6)18-9(22)5-23-11-20-19-10(21(11)17)12(14,15)16/h2-4H,5,17H2,1H3,(H,18,22)
InChIKeyICIFEEPWGCADML-UHFFFAOYSA-N
MW410.22 g/mol
LogP2.81
Rot. Bonds4

About 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide (PubChem CID 2408149) has the molecular formula C12H11BrF3N5OS and a molecular weight of 410.22 g/mol. Its IUPAC name is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
PubChem CID2408149
Molecular FormulaC12H11BrF3N5OS
Molecular Weight410.22 g/mol
Exact Mass408.98
IUPAC Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(C(F)(F)F)n2N)c(Br)c1
InChIInChI=1S/C12H11BrF3N5OS/c1-6-2-3-8(7(13)4-6)18-9(22)5-23-11-20-19-10(21(11)17)12(14,15)16/h2-4H,5,17H2,1H3,(H,18,22)
InChIKeyICIFEEPWGCADML-UHFFFAOYSA-N
XLogP2.81
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.22
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-bromo-4-methylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1296487
N-(2-bromophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073043
N-(2-bromo-4-methyl-phenyl)-2-[[5-ethyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073601
N-(2-bromo-4-methyl-phenyl)-2-[[4-(p-tolyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073609
2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)thio]-N-(3-fluoro-4-methylphenyl)acetamide
CID 663151
N-(2-bromo-4-methyl-phenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4713720
2-[(4-amino-5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 658870
2-[(4-amino-5-cyclohexyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide
CID 1994388
N-(2-bromo-4-isopropyl-phenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073597
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 2389896
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide
CID 2410062
2-((4-Amino-5-tert-butyl-4H-1,2,4-triazol-3-YL)thio)-N-(4-bromophenyl)acetamide
CID 3708790

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide (CID 2408149) is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nnc(C(F)(F)F)n2N)c(Br)c1.
What is the InChIKey of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide?
The InChIKey is ICIFEEPWGCADML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3N5OS/c1-6-2-3-8(7(13)4-6)18-9(22)5-23-11-20-19-10(21(11)17)12(14,15)16/h2-4H,5,17H2,1H3,(H,18,22).
What are the key properties of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide?
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide has a molecular weight of 410.22 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide is sourced from PubChem (CID 2408149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).