ethyl 6-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]hexanoate
Basic information
- CAS
75621-70-4- Standard SMILES
CCOC(=O)CCCCCSc1n[nH]c(=O)[nH]c1=O- InChIKey
LIHJDVDJXPIXRJ-UHFFFAOYSA-N- Molecular formula
- C11H17N3O4S
- Average molar mass
- 287.34 g/mol
- Monoisotopic mass
- 287.09397721
Names & identifiers
- Preferred name
- ethyl 6-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]hexanoate
- IUPAC
- ethyl 6-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]hexanoate
Names & synonyms
75621-70-4Ethyl 6-((3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)thio)hexanoateethyl 6-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]hexanoateNSC307182DTXSID20316832NSC-307182Ethyl 6-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)sulfanyl]hexanoate
Database identifiers
- CAS
75621-70-4- PubChem CID
- 328547
- DTXSID
DTXSID20316832
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 384
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Compound notes
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