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ZINC00221606,EU-0031858, 3-ethylsulfanyl-4-methyl-5-(3-nitrophenyl)-1,

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摘 要:ZINC00221606,EU-0031858, 3-ethylsulfanyl-4-methyl-5-(3-nitrophenyl)-1,2,4-triazole,Canonical SMILES: CCSC1=NN=C(N1C)C2=CC(=CC=C2)[N+](=O)[O-],InChI: InChI=1/C11H12N4O2S/c1-3-18-11-13-12-10(14(11)2)8-5-4-6-9(7-8)15(16)17/,h4-7H,3H2,1-2H3,Molecular Wei
[Synonyms]
ZINC00221606
EU-0031858

[Structure]
ZINC00221606,EU-0031858, 3-ethylsulfanyl-4-methyl-5-(3-nitrophenyl)-1,

[ Properties Computed from Structure]
Molecular Weight264.30358 [g/mol]
Molecular FormulaC11H12N4O2S
XLogP4.3
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count3
Exact Mass264.068096
MonoIsotopic Mass264.068096
Topological Polar Surface Area73.9
Heavy Atom Count18
Formal Charge0
Complexity299
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-ethylsulfanyl-4-methyl-5-(3-nitrophenyl)-1,2,4-triazole
Canonical SMILES: CCSC1=NN=C(N1C)C2=CC(=CC=C2)[N+](=O)[O-]
InChI: InChI=1/C11H12N4O2S/c1-3-18-11-13-12-10(14(11)2)8-5-4-6-9(7-8)15(16)17/
h4-7H,3H2,1-2H3

 
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