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ST5177114 N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-pyridin

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摘 要:ST5177114 N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,,4-triazol-3-yl]sulfanyl]acetamide,Canonical SMILES: C1=CC(=CC=C1N2C(=NN=C2SCC(=O)NC3=CC(=C(C=C3)F)Cl)C4=CC=NC=C4)Cl,InChI: InChI=1/C21H14Cl2FN5OS/c22-14-1-4-16(5-2-14)29
[Synonyms]
ST5177114
[Structure]
ST5177114 N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-pyridin

[ Properties Computed from Structure]
Molecular Weight474.338163 [g/mol]
Molecular FormulaC21H14Cl2FN5OS
XLogP6.3
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count6
Tautomer Count2
Exact Mass473.028014
MonoIsotopic Mass473.028014
Topological Polar Surface Area72.7
Heavy Atom Count31
Formal Charge0
Complexity594
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,
4-triazol-3-yl]sulfanyl]acetamide
Canonical SMILES: C1=CC(=CC=C1N2C(=NN=C2SCC(=O)NC3=CC(=C(C=C3)F)Cl)C4=CC=NC=C4)Cl
InChI: InChI=1/C21H14Cl2FN5OS/c22-14-1-4-16(5-2-14)29-20(13-7-9-25-10-8-13)27-
28-21(29)31-12-19(30)26-15-3-6-18(24)17(23)11-15/h1-11H,12H2,(H,26,
30)/f/h26H

 
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