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

C11H8Br2F3N5OS — CID 2407839

IUPAC2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dibromophenyl)acetamide
SMILESNn1c(SCC(=O)Nc2ccc(Br)cc2Br)nnc1C(F)(F)F
InChIInChI=1S/C11H8Br2F3N5OS/c12-5-1-2-7(6(13)3-5)18-8(22)4-23-10-20-19-9(21(10)17)11(14,15)16/h1-3H,4,17H2,(H,18,22)
InChIKeyTZEUQMXNZLLBMZ-UHFFFAOYSA-N
MW475.09 g/mol
LogP3.27
Rot. Bonds4

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

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dibromophenyl)acetamide (PubChem CID 2407839) has the molecular formula C11H8Br2F3N5OS and a molecular weight of 475.09 g/mol. Its IUPAC name is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dibromophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dibromophenyl)acetamide
PubChem CID2407839
Molecular FormulaC11H8Br2F3N5OS
Molecular Weight475.09 g/mol
Exact Mass472.88
IUPAC Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dibromophenyl)acetamide
SMILESNn1c(SCC(=O)Nc2ccc(Br)cc2Br)nnc1C(F)(F)F
InChIInChI=1S/C11H8Br2F3N5OS/c12-5-1-2-7(6(13)3-5)18-8(22)4-23-10-20-19-9(21(10)17)11(14,15)16/h1-3H,4,17H2,(H,18,22)
InChIKeyTZEUQMXNZLLBMZ-UHFFFAOYSA-N
XLogP3.27
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.09
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dibromophenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dibromophenyl)acetamide (CID 2407839) is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dibromophenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dibromophenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dibromophenyl)acetamide is Nn1c(SCC(=O)Nc2ccc(Br)cc2Br)nnc1C(F)(F)F.
What is the InChIKey of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dibromophenyl)acetamide?
The InChIKey is TZEUQMXNZLLBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Br2F3N5OS/c12-5-1-2-7(6(13)3-5)18-8(22)4-23-10-20-19-9(21(10)17)11(14,15)16/h1-3H,4,17H2,(H,18,22).
What are the key properties of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dibromophenyl)acetamide?
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dibromophenyl)acetamide has a molecular weight of 475.09 g/mol, XLogP of 3.27, 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-(2,4-dibromophenyl)acetamide is sourced from PubChem (CID 2407839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).