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MLS000082397,ZINC00527276,SMR000043225,ST5084496, 3-(2-methylprop-2-en

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摘 要:MLS000082397,ZINC00527276,SMR000043225,ST5084496, 3-(2-methylprop-2-enylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-1,2,,4-triazol-4-amine,Canonical SMILES: CC(=C)CSC1=NN=C(N1N)C2=CC(=C(C(=C2)OC)OC)OC,InChI: InChI=1/C15H20N4O3S/c1-9(2)8-23-15-18-17-14(19(15
[Synonyms]
MLS000082397
ZINC00527276
SMR000043225
ST5084496

[Structure]
MLS000082397,ZINC00527276,SMR000043225,ST5084496, 3-(2-methylprop-2-en

[ Properties Computed from Structure]
Molecular Weight336.4093 [g/mol]
Molecular FormulaC15H20N4O3S
XLogP1.7
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count7
Exact Mass336.125611
MonoIsotopic Mass336.125611
Topological Polar Surface Area84.4
Heavy Atom Count23
Formal Charge0
Complexity387
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-methylprop-2-enylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-1,2,
4-triazol-4-amine
Canonical SMILES: CC(=C)CSC1=NN=C(N1N)C2=CC(=C(C(=C2)OC)OC)OC
InChI: InChI=1/C15H20N4O3S/c1-9(2)8-23-15-18-17-14(19(15)16)10-6-11(20-3)13(22-
5)12(7-10)21-4/h6-7H,1,8,16H2,2-5H3

 
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