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

C16H17N3O4S — CID 141454255

IUPACethyl 4-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nnc(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C16H17N3O4S/c1-2-23-14(21)9-12(20)10-24-16-17-15(22)13(18-19-16)8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,17,19,22)
InChIKeyPSEMAGQIKSWKHB-UHFFFAOYSA-N
MW347.40 g/mol
LogP1.37
Rot. Bonds8

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

ethyl 4-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-3-oxobutanoate (PubChem CID 141454255) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is ethyl 4-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-3-oxobutanoate
PubChem CID141454255
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Nameethyl 4-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nnc(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C16H17N3O4S/c1-2-23-14(21)9-12(20)10-24-16-17-15(22)13(18-19-16)8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,17,19,22)
InChIKeyPSEMAGQIKSWKHB-UHFFFAOYSA-N
XLogP1.37
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.37
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-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-3-oxobutanoate (CID 141454255) is ethyl 4-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-3-oxobutanoate is CCOC(=O)CC(=O)CSc1nnc(Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of ethyl 4-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-3-oxobutanoate?
The InChIKey is PSEMAGQIKSWKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-2-23-14(21)9-12(20)10-24-16-17-15(22)13(18-19-16)8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,17,19,22).
What are the key properties of ethyl 4-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-3-oxobutanoate?
ethyl 4-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-3-oxobutanoate has a molecular weight of 347.40 g/mol, XLogP of 1.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 141454255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).