N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
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Basic information
- CAS
438615-55-5- Standard SMILES
C=CCn1c(CNc2ccc(I)cc2)nnc1SCC(=O)NN=Cc1ccccc1OCc1cccc(Br)c1- InChIKey
BPHQMRCZEFEXLA-UHFFFAOYSA-N- Molecular formula
- C28H26BrIN6O2S
- Average molar mass
- 717.4 g/mol
- Monoisotopic mass
- 716.00661
Names & identifiers
- Preferred name
- N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
- IUPAC
- N-[[2-[(3-bromophenyl)methoxy]phenyl]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-[(3-bromobenzyl)oxy]benzylidene}acetohydrazide
- Molecular formula
- C28H26BrIN6O2S
- Molecular weight
- 717.42
Names & synonyms
2-({4-allyl-5-[(4-iodoanilino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N'-{2-[(3-bromobenzyl)oxy]benzylidene}acetohydrazideSTL172724AKOS003792514N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamideAK-968/40330075N'-({2-[(3-bromophenyl)methoxy]phenyl}methylidene)-2-({5-[(4-iodoanilino)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetohydrazideN'-{2-[(3-bromobenzyl)oxy]benzylidene}-2-{[5-{[(4-iodophenyl)amino]methyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazideAcetic acid, 2-[[5-[[(4-iodophenyl)amino]methyl]-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]-, 2-[[2-[(3-bromophenyl)methoxy]phenyl]methylene]hydrazide
Database identifiers
- CAS
438615-55-5- PubChem CID
- 4605580
Properties
Computed structural propertiesFilling in
- XLogP
- 6.3
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 13
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 789
Physicochemical properties
- Density
- 1.59 · 1.59±0.1 g/cm3(Predicted)
- pka
- 11.6 · 11.60±0.46(Predicted)
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Compound notes
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