Basic information
- CAS
570418-15-4- Standard SMILES
C=CCn1c(CNc2ccc(I)cc2)nnc1SCC(=O)NN=Cc1cc([N+](=O)[O-])cc(OC)c1O- InChIKey
VJLYCOYOGLEFPP-UHFFFAOYSA-N- Molecular formula
- C22H22IN7O5S
- Average molar mass
- 623.4 g/mol
- Monoisotopic mass
- 623.04479
Names & identifiers
- Preferred name
- N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
- IUPAC
- N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
- English name
- 2-({4-allyl-5-[(4-iodoanilino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N'-{2-hydroxy-5-nitro-3-methoxybenzylidene}acetohydrazide
- Molecular formula
- C22H22IN7O5S
- Molecular weight
- 623.43
Names & synonyms
2-({4-allyl-5-[(4-iodoanilino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N'-{2-hydroxy-5-nitro-3-methoxybenzylidene}acetohydrazide
Database identifiers
- CAS
570418-15-4- PubChem CID
- 5085329
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 185 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 11
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 768
Physicochemical properties
- Density
- 1.677 · 1.677±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 5.728 · 5.728±0.50(predicted)
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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