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

C16H17N3O4S — CID 135531185

IUPACethyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)C(Sc1nnc(Cc2ccccc2)c(=O)[nH]1)C(C)=O
InChIInChI=1S/C16H17N3O4S/c1-3-23-15(22)13(10(2)20)24-16-17-14(21)12(18-19-16)9-11-7-5-4-6-8-11/h4-8,13H,3,9H2,1-2H3,(H,17,19,21)
InChIKeyOTEKGYDVLPHFEU-UHFFFAOYSA-N
MW347.40 g/mol
LogP1.37
Rot. Bonds7

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

ethyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-3-oxobutanoate (PubChem CID 135531185) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is ethyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-3-oxobutanoate
PubChem CID135531185
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Nameethyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)C(Sc1nnc(Cc2ccccc2)c(=O)[nH]1)C(C)=O
InChIInChI=1S/C16H17N3O4S/c1-3-23-15(22)13(10(2)20)24-16-17-14(21)12(18-19-16)9-11-7-5-4-6-8-11/h4-8,13H,3,9H2,1-2H3,(H,17,19,21)
InChIKeyOTEKGYDVLPHFEU-UHFFFAOYSA-N
XLogP1.37
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
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 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-3-oxobutanoate (CID 135531185) is ethyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-3-oxobutanoate is CCOC(=O)C(Sc1nnc(Cc2ccccc2)c(=O)[nH]1)C(C)=O.
What is the InChIKey of ethyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-3-oxobutanoate?
The InChIKey is OTEKGYDVLPHFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-3-23-15(22)13(10(2)20)24-16-17-14(21)12(18-19-16)9-11-7-5-4-6-8-11/h4-8,13H,3,9H2,1-2H3,(H,17,19,21).
What are the key properties of ethyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-3-oxobutanoate?
ethyl 2-[(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, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 135531185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).