Propanoic acid, 3-((4-(ethylamino)-6-((1-methylethyl)amino)-1,3,5-triazin-2-yl)thio)-
Basic information
- CAS
125454-31-1- Standard SMILES
CCNc1nc(NC(C)C)nc(SCCC(=O)O)n1- InChIKey
BQNJSWJSQJAQCA-UHFFFAOYSA-N- Molecular formula
- C11H19N5O2S
- Average molar mass
- 285.37 g/mol
- Monoisotopic mass
- 285.12594604
Names & identifiers
- Preferred name
- Propanoic acid, 3-((4-(ethylamino)-6-((1-methylethyl)amino)-1,3,5-triazin-2-yl)thio)-
- IUPAC
- 3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid
- English name
- Propanoic acid,3-[[4-(ethylamino)-6-[(1-methylethyl)amino]-1,3,5-triazin-2-yl]thio]-
- Molecular formula
- C11H19N5O2S
- Molecular weight
- 285.36586
Names & synonyms
125454-31-1Propanoic acid, 3-((4-(ethylamino)-6-((1-methylethyl)amino)-1,3,5-triazin-2-yl)thio)-DTXSID10154780RefChem:374786DTXCID0077271Atrazine-3-mercaptopropanoic acidorb2566937SCHEMBL7695761DA-71118HY-163024CS-0907679T85742
Show more names
2-mercaptopropionic acid 4-ethylamino-6-isopropylamino-1,3,5-triazinePropanoic acid,3-[[4-(ethylamino)-6-[(1-methylethyl)amino]-1,3,5-triazin-2-yl]thio]-
3-([2-ethylamino-4-isopropylamino-1,3,5-triazine-6-yl]thio)-propanoic acid3-({4-(Ethylamino)-6-[(propan-2-yl)amino]-1,3,5-triazin-2-yl}sulfanyl)propanoic acid
Database identifiers
- CAS
125454-31-1- PubChem CID
- 180328
- DTXSID
DTXSID10154780- Nikkaji
- J670.096I
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 125 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 280
Chemistry & industry
Applications
UsesAtrazine-3-mercaptopropanoic acid is a hapten. The IC50 value of polyclonal antibody (PcAb) 1 with coating Atrazine-3-mercaptopropanoic acid is 7.5 ng/mL[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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