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N-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,,4-triazol-4-y

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摘 要: N-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,,4-triazol-4-yl]-1-(4-fluorophenyl)methanimine,Canonical SMILES: CC(C)C1=NN=C(N1N=CC2=CC=C(C=C2)F)SCC3=CC=C(C=C3)Br,InChI: InChI=1/C19H18BrFN4S/c1-13(2)18-23-24-19(26-12-15-3-7-16(20)8-4-15)25,(
[Synonyms]

[Structure]
 N-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,,4-triazol-4-y

[ Properties Computed from Structure]
Molecular Weight433.340423 [g/mol]
Molecular FormulaC19H18BrFN4S
XLogP6.9
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count6
Exact Mass432.041958
MonoIsotopic Mass432.041958
Topological Polar Surface Area43.1
Heavy Atom Count26
Formal Charge0
Complexity451
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,
4-triazol-4-yl]-1-(4-fluorophenyl)methanimine
Canonical SMILES: CC(C)C1=NN=C(N1N=CC2=CC=C(C=C2)F)SCC3=CC=C(C=C3)Br
InChI: InChI=1/C19H18BrFN4S/c1-13(2)18-23-24-19(26-12-15-3-7-16(20)8-4-15)25
(18)22-11-14-5-9-17(21)10-6-14/h3-11,13H,12H2,1-2H3

 
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