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ZINC00532033 3-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-5-thiophen

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摘 要:ZINC00532033 3-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-5-thiophen-2-yl-1,2,,4-triazole,Canonical SMILES: CCN1C(=NN=C1SCC2=C(C=CC(=C2)C)C)C3=CC=CS3,InChI: InChI=1/C17H19N3S2/c1-4-20-16(15-6-5-9-21-15)18-19-17(20)22-11-14-10-12,(2)7-8-13(14)3/h5-1
[Synonyms]
ZINC00532033
[Structure]
ZINC00532033 3-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-5-thiophen

[ Properties Computed from Structure]
Molecular Weight329.48286 [g/mol]
Molecular FormulaC17H19N3S2
XLogP5.8
H-Bond Donor0
H-Bond Acceptor3
Rotatable Bond Count5
Exact Mass329.102039
MonoIsotopic Mass329.102039
Topological Polar Surface Area30.7
Heavy Atom Count22
Formal Charge0
Complexity355
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: 3-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-5-thiophen-2-yl-1,2,
4-triazole
Canonical SMILES: CCN1C(=NN=C1SCC2=C(C=CC(=C2)C)C)C3=CC=CS3
InChI: InChI=1/C17H19N3S2/c1-4-20-16(15-6-5-9-21-15)18-19-17(20)22-11-14-10-12
(2)7-8-13(14)3/h5-10H,4,11H2,1-3H3

 
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