ethyl 2-[4-amino-5-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazin-6-yl]acetate

C16H16F3N5O4S — CID 39757622

IUPACethyl 2-[4-amino-5-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazin-6-yl]acetate
SMILESCCOC(=O)Cc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)n(N)c1=O
InChIInChI=1S/C16H16F3N5O4S/c1-2-28-13(26)7-11-14(27)24(20)15(23-22-11)29-8-12(25)21-10-6-4-3-5-9(10)16(17,18)19/h3-6H,2,7-8,20H2,1H3,(H,21,25)
InChIKeyUZDBMSYYHCGDID-UHFFFAOYSA-N
MW431.40 g/mol
LogP1.21
Rot. Bonds7

About ethyl 2-[4-amino-5-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazin-6-yl]acetate

ethyl 2-[4-amino-5-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazin-6-yl]acetate (PubChem CID 39757622) has the molecular formula C16H16F3N5O4S and a molecular weight of 431.40 g/mol. Its IUPAC name is ethyl 2-[4-amino-5-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-amino-5-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazin-6-yl]acetate
PubChem CID39757622
Molecular FormulaC16H16F3N5O4S
Molecular Weight431.40 g/mol
Exact Mass431.09
IUPAC Nameethyl 2-[4-amino-5-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazin-6-yl]acetate
SMILESCCOC(=O)Cc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)n(N)c1=O
InChIInChI=1S/C16H16F3N5O4S/c1-2-28-13(26)7-11-14(27)24(20)15(23-22-11)29-8-12(25)21-10-6-4-3-5-9(10)16(17,18)19/h3-6H,2,7-8,20H2,1H3,(H,21,25)
InChIKeyUZDBMSYYHCGDID-UHFFFAOYSA-N
XLogP1.21
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[4-amino-5-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazin-6-yl]acetate 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-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 7732278
2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16511861
2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 27546136
2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19719864
2-[[4-methyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19719244
butyl 2-[[2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 39757578
2-[[5-(2-phenylethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1304438
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzylphenyl)acetamide
CID 7845350
2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 17136960
ethyl 6-methyl-2-oxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidine-5-carboxylate
CID 7185989
2-[[4-ethyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 17306098
2-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3387678

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-amino-5-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazin-6-yl]acetate?
The IUPAC name of ethyl 2-[4-amino-5-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazin-6-yl]acetate (CID 39757622) is ethyl 2-[4-amino-5-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[4-amino-5-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazin-6-yl]acetate?
The canonical SMILES for ethyl 2-[4-amino-5-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazin-6-yl]acetate is CCOC(=O)Cc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)n(N)c1=O.
What is the InChIKey of ethyl 2-[4-amino-5-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazin-6-yl]acetate?
The InChIKey is UZDBMSYYHCGDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O4S/c1-2-28-13(26)7-11-14(27)24(20)15(23-22-11)29-8-12(25)21-10-6-4-3-5-9(10)16(17,18)19/h3-6H,2,7-8,20H2,1H3,(H,21,25).
What are the key properties of ethyl 2-[4-amino-5-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazin-6-yl]acetate?
ethyl 2-[4-amino-5-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazin-6-yl]acetate has a molecular weight of 431.40 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-amino-5-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazin-6-yl]acetate is sourced from PubChem (CID 39757622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).