ethyl 4-[[6-[(4-fluorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-3-oxobutanoate

C16H16FN3O4S — CID 141454212

IUPACethyl 4-[[6-[(4-fluorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C16H16FN3O4S/c1-2-24-14(22)8-12(21)9-25-16-18-15(23)13(19-20-16)7-10-3-5-11(17)6-4-10/h3-6H,2,7-9H2,1H3,(H,18,20,23)
InChIKeyNXURTOHEWYWUJT-UHFFFAOYSA-N
MW365.39 g/mol
LogP1.51
Rot. Bonds8

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

ethyl 4-[[6-[(4-fluorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-3-oxobutanoate (PubChem CID 141454212) has the molecular formula C16H16FN3O4S and a molecular weight of 365.39 g/mol. Its IUPAC name is ethyl 4-[[6-[(4-fluorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[6-[(4-fluorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-3-oxobutanoate
PubChem CID141454212
Molecular FormulaC16H16FN3O4S
Molecular Weight365.39 g/mol
Exact Mass365.08
IUPAC Nameethyl 4-[[6-[(4-fluorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C16H16FN3O4S/c1-2-24-14(22)8-12(21)9-25-16-18-15(23)13(19-20-16)7-10-3-5-11(17)6-4-10/h3-6H,2,7-9H2,1H3,(H,18,20,23)
InChIKeyNXURTOHEWYWUJT-UHFFFAOYSA-N
XLogP1.51
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

CID 135468506
CID 135468506
CID 135412128
CID 135412128
CID 141454233
CID 141454233
CID 141534027
CID 141534027
CID 136312713
CID 136312713
CID 136312738
CID 136312738
CID 135412129
CID 135412129
CID 141454207
CID 141454207
CID 141454250
CID 141454250
CID 141454255
CID 141454255
CID 141534034
CID 141534034
CID 135399124
CID 135399124

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-[(4-fluorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[[6-[(4-fluorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-3-oxobutanoate (CID 141454212) is ethyl 4-[[6-[(4-fluorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[[6-[(4-fluorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[[6-[(4-fluorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-3-oxobutanoate is CCOC(=O)CC(=O)CSc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1.
What is the InChIKey of ethyl 4-[[6-[(4-fluorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-3-oxobutanoate?
The InChIKey is NXURTOHEWYWUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O4S/c1-2-24-14(22)8-12(21)9-25-16-18-15(23)13(19-20-16)7-10-3-5-11(17)6-4-10/h3-6H,2,7-9H2,1H3,(H,18,20,23).
What are the key properties of ethyl 4-[[6-[(4-fluorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-3-oxobutanoate?
ethyl 4-[[6-[(4-fluorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-3-oxobutanoate has a molecular weight of 365.39 g/mol, XLogP of 1.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-[(4-fluorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 141454212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).