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Oprea1_169063,ASN 03068623, 2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1

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摘 要:Oprea1_169063,ASN 03068623, 2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,,N-di(phenyl)acetamide,Canonical SMILES: CC1=CC(=CC=C1)OCC2=NN=C(N2C)SCC(=O)N(C3=CC=CC=C3)C4=CC=CC=C4,InChI: InChI=1/C25H24N4O2S/c1-19-10-9-15-22(16-1
[Synonyms]
Oprea1_169063
ASN 03068623

[Structure]
Oprea1_169063,ASN 03068623, 2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1

[ Properties Computed from Structure]
Molecular Weight444.54866 [g/mol]
Molecular FormulaC25H24N4O2S
XLogP6.4
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count8
Exact Mass444.161997
MonoIsotopic Mass444.161997
Topological Polar Surface Area60.3
Heavy Atom Count32
Formal Charge0
Complexity564
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: 2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,
N-di(phenyl)acetamide
Canonical SMILES: CC1=CC(=CC=C1)OCC2=NN=C(N2C)SCC(=O)N(C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1/C25H24N4O2S/c1-19-10-9-15-22(16-19)31-17-23-26-27-25(28(23)2)32-
18-24(30)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-16H,17-18H2,1-2H3

 
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