Basic information
- CAS
680217-72-5- Standard SMILES
O=C(CSc1n[nH]c(=O)n1-c1ccc2c(c1)OCCO2)Nc1ccc(Cl)nc1Cl- InChIKey
NHUHHQLYEINEIT-UHFFFAOYSA-N- Molecular formula
- C17H13Cl2N5O4S
- Average molar mass
- 454.3 g/mol
- Monoisotopic mass
- 453.0065305
Names & identifiers
- Preferred name
- N1-(2,6-dichloro-3-pyridyl)-2-{[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]sulphanyl}acetamide
- IUPAC
- N-(2,6-dichloro-3-pyridinyl)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
Names & synonyms
680217-72-5N1-(2,6-dichloro-3-pyridyl)-2-{[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]sulphanyl}acetamideAcetamide, N-(2,6-dichloro-3-pyridinyl)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-5-oxo-1H-1,2,4-triazol-3-yl]thio]-DTXSID201103968N-(2,6-dichloropyridin-3-yl)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamiden1-(2,6-dichloro-3-pyridyl)-2-{[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4,5-dihydro-1h-1,2,4-triazol-3-yl]sulfanyl}acetamideN-(2,6-Dichloro-3-pyridinyl)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-5-oxo-1H-1,2,4-triazol-3-yl]thio]acetamideN1-(2,6-dichloro-3-pyridyl)-2-{[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4,5-dihydro-1H-1,2,4-tria
Database identifiers
- CAS
680217-72-5- PubChem CID
- 2800530
- DTXSID
DTXSID201103968
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 672
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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