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ZINC03263239,T0516-9122, 1-(2-bromophenyl)-2-[[5-(4-methoxyphenyl)-4-p

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摘 要:ZINC03263239,T0516-9122, 1-(2-bromophenyl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,,4-triazol-3-yl]sulfanyl]ethanone,Canonical SMILES: CC(C)N1C(=NN=C1SCC(=O)C2=CC=CC=C2Br)C3=CC=C(C=C3)OC,InChI: InChI=1/C20H20BrN3O2S/c1-13(2)24-19(14-8-10-15(26-3)11
[Synonyms]
ZINC03263239
T0516-9122

[Structure]
ZINC03263239,T0516-9122, 1-(2-bromophenyl)-2-[[5-(4-methoxyphenyl)-4-p

[ Properties Computed from Structure]
Molecular Weight446.3607 [g/mol]
Molecular FormulaC20H20BrN3O2S
XLogP6.7
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count7
Tautomer Count2
Exact Mass445.04596
MonoIsotopic Mass445.04596
Topological Polar Surface Area57
Heavy Atom Count27
Formal Charge0
Complexity488
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: 1-(2-bromophenyl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,
4-triazol-3-yl]sulfanyl]ethanone
Canonical SMILES: CC(C)N1C(=NN=C1SCC(=O)C2=CC=CC=C2Br)C3=CC=C(C=C3)OC
InChI: InChI=1/C20H20BrN3O2S/c1-13(2)24-19(14-8-10-15(26-3)11-9-14)22-23-20(24)
27-12-18(25)16-6-4-5-7-17(16)21/h4-11,13H,12H2,1-3H3

 
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