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

C16H16ClN3O4S — CID 141454250

IUPACethyl 4-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nnc(Cc2ccccc2Cl)c(=O)[nH]1
InChIInChI=1S/C16H16ClN3O4S/c1-2-24-14(22)8-11(21)9-25-16-18-15(23)13(19-20-16)7-10-5-3-4-6-12(10)17/h3-6H,2,7-9H2,1H3,(H,18,20,23)
InChIKeyGXBLUFXMYNYTJP-UHFFFAOYSA-N
MW381.84 g/mol
LogP2.02
Rot. Bonds8

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

ethyl 4-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-3-oxobutanoate (PubChem CID 141454250) has the molecular formula C16H16ClN3O4S and a molecular weight of 381.84 g/mol. Its IUPAC name is ethyl 4-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-3-oxobutanoate
PubChem CID141454250
Molecular FormulaC16H16ClN3O4S
Molecular Weight381.84 g/mol
Exact Mass381.06
IUPAC Nameethyl 4-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nnc(Cc2ccccc2Cl)c(=O)[nH]1
InChIInChI=1S/C16H16ClN3O4S/c1-2-24-14(22)8-11(21)9-25-16-18-15(23)13(19-20-16)7-10-5-3-4-6-12(10)17/h3-6H,2,7-9H2,1H3,(H,18,20,23)
InChIKeyGXBLUFXMYNYTJP-UHFFFAOYSA-N
XLogP2.02
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-3-oxobutanoate (CID 141454250) is ethyl 4-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-3-oxobutanoate is CCOC(=O)CC(=O)CSc1nnc(Cc2ccccc2Cl)c(=O)[nH]1.
What is the InChIKey of ethyl 4-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-3-oxobutanoate?
The InChIKey is GXBLUFXMYNYTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O4S/c1-2-24-14(22)8-11(21)9-25-16-18-15(23)13(19-20-16)7-10-5-3-4-6-12(10)17/h3-6H,2,7-9H2,1H3,(H,18,20,23).
What are the key properties of ethyl 4-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-3-oxobutanoate?
ethyl 4-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-3-oxobutanoate has a molecular weight of 381.84 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 141454250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).