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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-[(3-hydroxyphenyl)methylideneamino]acetamide,Canonical SMILES: C1=CC(=CC(=C1)O)C=NNC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CC=NC=C4,InChI: InChI=1/C22H17BrN6O2S/c23-17-4-6-18(7-5-17)29
[Synonyms]

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

[ Properties Computed from Structure]
Molecular Weight509.37838 [g/mol]
Molecular FormulaC22H17BrN6O2S
XLogP6.2
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count7
Tautomer Count13
Exact Mass508.031707
MonoIsotopic Mass508.031707
Topological Polar Surface Area105
Heavy Atom Count32
Formal Charge0
Complexity630
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-[(3-hydroxyphenyl)methylideneamino]acetamide
Canonical SMILES: C1=CC(=CC(=C1)O)C=NNC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CC=NC=C4
InChI: InChI=1/C22H17BrN6O2S/c23-17-4-6-18(7-5-17)29-21(16-8-10-24-11-9-16)27-
28-22(29)32-14-20(31)26-25-13-15-2-1-3-19(30)12-15/h1-13,30H,14H2,(H,26,
31)/f/h26H

 
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