3-(3-methoxy-2-oxopropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

C8H11N3O4S — CID 107786321

IUPAC3-(3-methoxy-2-oxopropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCOCC(=O)CSc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C8H11N3O4S/c1-11-8(9-6(13)7(14)10-11)16-4-5(12)3-15-2/h3-4H2,1-2H3,(H,10,14)
InChIKeyQBMVIIFHSGGNOO-UHFFFAOYSA-N
MW245.26 g/mol
LogP-1.22
Rot. Bonds5

About 3-(3-methoxy-2-oxopropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

3-(3-methoxy-2-oxopropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107786321) has the molecular formula C8H11N3O4S and a molecular weight of 245.26 g/mol. Its IUPAC name is 3-(3-methoxy-2-oxopropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-(3-methoxy-2-oxopropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107786321
Molecular FormulaC8H11N3O4S
Molecular Weight245.26 g/mol
Exact Mass245.05
IUPAC Name3-(3-methoxy-2-oxopropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCOCC(=O)CSc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C8H11N3O4S/c1-11-8(9-6(13)7(14)10-11)16-4-5(12)3-15-2/h3-4H2,1-2H3,(H,10,14)
InChIKeyQBMVIIFHSGGNOO-UHFFFAOYSA-N
XLogP-1.22
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 5-1.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-2-oxopropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-(3-methoxy-2-oxopropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107786321) is 3-(3-methoxy-2-oxopropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-(3-methoxy-2-oxopropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-(3-methoxy-2-oxopropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is COCC(=O)CSc1nc(=O)c(=O)[nH]n1C.
What is the InChIKey of 3-(3-methoxy-2-oxopropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is QBMVIIFHSGGNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4S/c1-11-8(9-6(13)7(14)10-11)16-4-5(12)3-15-2/h3-4H2,1-2H3,(H,10,14).
What are the key properties of 3-(3-methoxy-2-oxopropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-(3-methoxy-2-oxopropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 245.26 g/mol, XLogP of -1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-2-oxopropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107786321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).