Basic information
- CAS
445287-03-6- Standard SMILES
C=CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)NN=Cc1ccccn1- InChIKey
NNJLFDXPQQHBNR-UHFFFAOYSA-N- Molecular formula
- C20H20ClN7OS
- Average molar mass
- 441.9 g/mol
- Monoisotopic mass
- 441.1138572
Names & identifiers
- Preferred name
- 2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethylideneamino)acetamide
- IUPAC
- 2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethylideneamino)acetamide
- English name
- 2-({4-allyl-5-[(4-chloroanilino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N'-(2-pyridinylmethylene)acetohydrazide
- Molecular formula
- C20H20ClN7OS
- Molecular weight
- 441.94
Names & synonyms
2-({5-[(4-chloroanilino)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)-N'-[(pyridin-2-yl)methylidene]acetohydrazide2-({4-allyl-5-[(4-chloroanilino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N'-(2-pyridinylmethylene)acetohydrazide
Database identifiers
- CAS
445287-03-6- PubChem CID
- 1012333
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 10
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 573
Physicochemical properties
- Density
- 1.347 · 1.347±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 11.307 · 11.307±0.46(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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