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

C11H9BrF3N5OS — CID 2407876

IUPAC2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
SMILESNn1c(SCC(=O)Nc2cccc(Br)c2)nnc1C(F)(F)F
InChIInChI=1S/C11H9BrF3N5OS/c12-6-2-1-3-7(4-6)17-8(21)5-22-10-19-18-9(20(10)16)11(13,14)15/h1-4H,5,16H2,(H,17,21)
InChIKeyGMZWCFMPMOXQGL-UHFFFAOYSA-N
MW396.19 g/mol
LogP2.50
Rot. Bonds4

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

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide (PubChem CID 2407876) has the molecular formula C11H9BrF3N5OS and a molecular weight of 396.19 g/mol. Its IUPAC name is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
PubChem CID2407876
Molecular FormulaC11H9BrF3N5OS
Molecular Weight396.19 g/mol
Exact Mass394.97
IUPAC Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
SMILESNn1c(SCC(=O)Nc2cccc(Br)c2)nnc1C(F)(F)F
InChIInChI=1S/C11H9BrF3N5OS/c12-6-2-1-3-7(4-6)17-8(21)5-22-10-19-18-9(20(10)16)11(13,14)15/h1-4H,5,16H2,(H,17,21)
InChIKeyGMZWCFMPMOXQGL-UHFFFAOYSA-N
XLogP2.50
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.19
LogP ≤ 52.50
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-(3-bromophenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide (CID 2407876) is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide is Nn1c(SCC(=O)Nc2cccc(Br)c2)nnc1C(F)(F)F.
What is the InChIKey of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide?
The InChIKey is GMZWCFMPMOXQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3N5OS/c12-6-2-1-3-7(4-6)17-8(21)5-22-10-19-18-9(20(10)16)11(13,14)15/h1-4H,5,16H2,(H,17,21).
What are the key properties of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide?
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide has a molecular weight of 396.19 g/mol, XLogP of 2.50, 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-(3-bromophenyl)acetamide is sourced from PubChem (CID 2407876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).