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2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,,4-triazol-3-yl]sulfanyl]-N-

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摘 要: 2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino],acetamide,Canonical SMILES: COC1=CC=CC(=C1O)C=NNC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CC=NC=C4,InChI: InChI=1/C23H19BrN6O3S/c1-33-19-4-2
[Synonyms]

[Structure]
 2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,,4-triazol-3-yl]sulfanyl]-N-

[ Properties Computed from Structure]
Molecular Weight539.40436 [g/mol]
Molecular FormulaC23H19BrN6O3S
XLogP6.2
H-Bond Donor2
H-Bond Acceptor8
Rotatable Bond Count8
Tautomer Count8
Exact Mass538.042272
MonoIsotopic Mass538.042272
Topological Polar Surface Area115
Heavy Atom Count34
Formal Charge0
Complexity677
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: 2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,
4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]
acetamide
Canonical SMILES: COC1=CC=CC(=C1O)C=NNC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CC=NC=C4
InChI: InChI=1/C23H19BrN6O3S/c1-33-19-4-2-3-16(21(19)32)13-26-27-20(31)14-34-
23-29-28-22(15-9-11-25-12-10-15)30(23)18-7-5-17(24)6-8-18/h2-13,32H,
14H2,1H3,(H,27,31)/f/h27H

 
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