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2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

HCID 178696264
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Basic information

CAS
570418-10-9
Standard SMILES
C=CCn1c(CNc2ccccc2)nnc1SCC(=O)NN=Cc1cc(Br)cc(OC)c1O
InChIKey
PUNBLQATKINPPK-UHFFFAOYSA-N
Molecular formula
C22H23BrN6O3S
Average molar mass
531.4 g/mol
Monoisotopic mass
530.07357

Names & identifiers

Preferred name
2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
IUPAC
2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
English name
2-{[4-allyl-5-(anilinomethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-(5-bromo-2-hydroxy-3-methoxybenzylidene)acetohydrazide
Molecular formula
C22H23BrN6O3S
Molecular weight
531.43

Names & synonyms

2-{[4-allyl-5-(anilinomethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-(5-bromo-2-hydroxy-3-methoxybenzylidene)acetohydrazide

Database identifiers

CAS
570418-10-9
PubChem CID
1028148

Properties

Computed structural propertiesFilling in

XLogP
3.8
Topological polar surface area
139 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
8
Rotatable bonds
11
Heavy atoms
33
Formal charge
0
Complexity
654

Physicochemical properties

Density
1.47 · 1.470±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka
7.887 · 7.887±0.50(predicted)

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