ethyl 3-oxo-4-[[5-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanoate

C17H16F3N3O4S — CID 141454233

IUPACethyl 3-oxo-4-[[5-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanoate
SMILESCCOC(=O)CC(=O)CSc1nnc(Cc2ccc(C(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C17H16F3N3O4S/c1-2-27-14(25)8-12(24)9-28-16-21-15(26)13(22-23-16)7-10-3-5-11(6-4-10)17(18,19)20/h3-6H,2,7-9H2,1H3,(H,21,23,26)
InChIKeyCYBIYSYTXGNWKU-UHFFFAOYSA-N
MW415.39 g/mol
LogP2.39
Rot. Bonds8

About ethyl 3-oxo-4-[[5-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanoate

ethyl 3-oxo-4-[[5-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanoate (PubChem CID 141454233) has the molecular formula C17H16F3N3O4S and a molecular weight of 415.39 g/mol. Its IUPAC name is ethyl 3-oxo-4-[[5-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-4-[[5-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanoate
PubChem CID141454233
Molecular FormulaC17H16F3N3O4S
Molecular Weight415.39 g/mol
Exact Mass415.08
IUPAC Nameethyl 3-oxo-4-[[5-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanoate
SMILESCCOC(=O)CC(=O)CSc1nnc(Cc2ccc(C(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C17H16F3N3O4S/c1-2-27-14(25)8-12(24)9-28-16-21-15(26)13(22-23-16)7-10-3-5-11(6-4-10)17(18,19)20/h3-6H,2,7-9H2,1H3,(H,21,23,26)
InChIKeyCYBIYSYTXGNWKU-UHFFFAOYSA-N
XLogP2.39
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 3-oxo-4-[[5-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanoate with MolForge

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Related Compounds

ethyl 4-[[6-[(4-fluorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-3-oxobutanoate
CID 141454212
ethyl 2-[[6-[(4-fluorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-3-oxobutanoate
CID 141534027
ethyl 4-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-3-oxobutanoate
CID 141454207
ethyl 4-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-3-oxobutanoate
CID 141454250
ethyl 4-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-3-oxobutanoate
CID 141454255
ethyl 2-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-3-oxobutanoate
CID 141534034
Ethyl 2-[5-hydroxy-6-benzyl-1,2,4-triazin-3-ylthio]acetate
CID 135399124
ethyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-3-oxobutanoate
CID 135531185
propyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate
CID 135840444

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4-[[5-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanoate?
The IUPAC name of ethyl 3-oxo-4-[[5-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanoate (CID 141454233) is ethyl 3-oxo-4-[[5-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanoate.
What is the SMILES notation for ethyl 3-oxo-4-[[5-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanoate?
The canonical SMILES for ethyl 3-oxo-4-[[5-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanoate is CCOC(=O)CC(=O)CSc1nnc(Cc2ccc(C(F)(F)F)cc2)c(=O)[nH]1.
What is the InChIKey of ethyl 3-oxo-4-[[5-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanoate?
The InChIKey is CYBIYSYTXGNWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O4S/c1-2-27-14(25)8-12(24)9-28-16-21-15(26)13(22-23-16)7-10-3-5-11(6-4-10)17(18,19)20/h3-6H,2,7-9H2,1H3,(H,21,23,26).
What are the key properties of ethyl 3-oxo-4-[[5-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanoate?
ethyl 3-oxo-4-[[5-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanoate has a molecular weight of 415.39 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4-[[5-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanoate is sourced from PubChem (CID 141454233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).