ethyl 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanoate
Basic information
- CAS
333787-62-5- Standard SMILES
CCOC(=O)C(CC)Sc1nnc2c(n1)[nH]c1ccccc12- InChIKey
KNPBVLXKEPBDJS-UHFFFAOYSA-N- Molecular formula
- C15H16N4O2S
- Average molar mass
- 316.4 g/mol
- Monoisotopic mass
- 316.09939694
Names & identifiers
- Preferred name
- ethyl 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanoate
- IUPAC
- ethyl 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanoate
Names & synonyms
Oprea1_135533DTXSID001196658Ethyl 2-(5H-1,2,4-triazino[5,6-b]indol-3-ylthio)butanoateethyl 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanoateAKOS003040705333787-62-5AG-690/40895656Ethyl 2-[(5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoate
Database identifiers
- CAS
333787-62-5- PubChem CID
- 6411097
- DTXSID
DTXSID001196658
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 398
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…