2-methyl-3-(2-oxobutylsulfanyl)-1H-1,2,4-triazine-5,6-dione

C8H11N3O3S — CID 107786291

IUPAC2-methyl-3-(2-oxobutylsulfanyl)-1H-1,2,4-triazine-5,6-dione
SMILESCCC(=O)CSc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C8H11N3O3S/c1-3-5(12)4-15-8-9-6(13)7(14)10-11(8)2/h3-4H2,1-2H3,(H,10,14)
InChIKeyYNSDSURKONJICA-UHFFFAOYSA-N
MW229.26 g/mol
LogP-0.46
Rot. Bonds4

About 2-methyl-3-(2-oxobutylsulfanyl)-1H-1,2,4-triazine-5,6-dione

2-methyl-3-(2-oxobutylsulfanyl)-1H-1,2,4-triazine-5,6-dione (PubChem CID 107786291) has the molecular formula C8H11N3O3S and a molecular weight of 229.26 g/mol. Its IUPAC name is 2-methyl-3-(2-oxobutylsulfanyl)-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name2-methyl-3-(2-oxobutylsulfanyl)-1H-1,2,4-triazine-5,6-dione
PubChem CID107786291
Molecular FormulaC8H11N3O3S
Molecular Weight229.26 g/mol
Exact Mass229.05
IUPAC Name2-methyl-3-(2-oxobutylsulfanyl)-1H-1,2,4-triazine-5,6-dione
SMILESCCC(=O)CSc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C8H11N3O3S/c1-3-5(12)4-15-8-9-6(13)7(14)10-11(8)2/h3-4H2,1-2H3,(H,10,14)
InChIKeyYNSDSURKONJICA-UHFFFAOYSA-N
XLogP-0.46
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-methyl-3-(2-oxobutylsulfanyl)-1H-1,2,4-triazine-5,6-dione with MolForge

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Related Compounds

2-methyl-3-(4-oxohexylsulfanyl)-1H-1,2,4-triazine-5,6-dione
CID 107786378
3-(3-methoxy-2-oxopropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786321
3-(3-bromo-2-hydroxypropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785548
3-(3-amino-2-hydroxypropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786085
3-(2-ethyl-2-hydroxybutyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786279
2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazine-5,6-dione
CID 114001469
ethyl 2-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoate
CID 107786665
3-(2-hydroxy-2-phenylethyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786246
3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786331
methyl 2-acetamido-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]propanoate
CID 107785538
3-(4-bromobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785570
3-(3-aminobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107784417

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-oxobutylsulfanyl)-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 2-methyl-3-(2-oxobutylsulfanyl)-1H-1,2,4-triazine-5,6-dione (CID 107786291) is 2-methyl-3-(2-oxobutylsulfanyl)-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 2-methyl-3-(2-oxobutylsulfanyl)-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 2-methyl-3-(2-oxobutylsulfanyl)-1H-1,2,4-triazine-5,6-dione is CCC(=O)CSc1nc(=O)c(=O)[nH]n1C.
What is the InChIKey of 2-methyl-3-(2-oxobutylsulfanyl)-1H-1,2,4-triazine-5,6-dione?
The InChIKey is YNSDSURKONJICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3S/c1-3-5(12)4-15-8-9-6(13)7(14)10-11(8)2/h3-4H2,1-2H3,(H,10,14).
What are the key properties of 2-methyl-3-(2-oxobutylsulfanyl)-1H-1,2,4-triazine-5,6-dione?
2-methyl-3-(2-oxobutylsulfanyl)-1H-1,2,4-triazine-5,6-dione has a molecular weight of 229.26 g/mol, XLogP of -0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-oxobutylsulfanyl)-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107786291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).