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

C11H8BrF3N6O3S — CID 4247329

IUPAC2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-nitrophenyl)acetamide
SMILESNn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)nnc1C(F)(F)F
InChIInChI=1S/C11H8BrF3N6O3S/c12-6-3-5(21(23)24)1-2-7(6)17-8(22)4-25-10-19-18-9(20(10)16)11(13,14)15/h1-3H,4,16H2,(H,17,22)
InChIKeyIXTSQWHILNKBIL-UHFFFAOYSA-N
MW441.19 g/mol
LogP2.41
Rot. Bonds5

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

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-nitrophenyl)acetamide (PubChem CID 4247329) has the molecular formula C11H8BrF3N6O3S and a molecular weight of 441.19 g/mol. Its IUPAC name is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-nitrophenyl)acetamide
PubChem CID4247329
Molecular FormulaC11H8BrF3N6O3S
Molecular Weight441.19 g/mol
Exact Mass439.95
IUPAC Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-nitrophenyl)acetamide
SMILESNn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)nnc1C(F)(F)F
InChIInChI=1S/C11H8BrF3N6O3S/c12-6-3-5(21(23)24)1-2-7(6)17-8(22)4-25-10-19-18-9(20(10)16)11(13,14)15/h1-3H,4,16H2,(H,17,22)
InChIKeyIXTSQWHILNKBIL-UHFFFAOYSA-N
XLogP2.41
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.19
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-nitrophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-amino-1H-1,2,4-triazol-3-yl)thio]-N-(2-bromo-4-nitrophenyl)acetamide
CID 3304841
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide
CID 3960982
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide
CID 2410062
2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 2962670
N-(2-bromo-4-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)thio]acetamide
CID 4415053
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 2407876
N-(4-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4257340
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
CID 2408149
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide
CID 2482306
N-(2-bromophenyl)-2-{[4-methyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 4225326
N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride
CID 4272753
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dibromophenyl)acetamide
CID 2407839

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-nitrophenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-nitrophenyl)acetamide (CID 4247329) is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-nitrophenyl)acetamide is Nn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)nnc1C(F)(F)F.
What is the InChIKey of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-nitrophenyl)acetamide?
The InChIKey is IXTSQWHILNKBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3N6O3S/c12-6-3-5(21(23)24)1-2-7(6)17-8(22)4-25-10-19-18-9(20(10)16)11(13,14)15/h1-3H,4,16H2,(H,17,22).
What are the key properties of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-nitrophenyl)acetamide?
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-nitrophenyl)acetamide has a molecular weight of 441.19 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-nitrophenyl)acetamide is sourced from PubChem (CID 4247329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).