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2-[[5-[[(2-chlorophenyl)amino]methyl]-4-ethyl-1,2,,4-triazol-3-yl]sul

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摘 要: 2-[[5-[[(2-chlorophenyl)amino]methyl]-4-ethyl-1,2,,4-triazol-3-yl]sulfanyl]-N-phenylacetamide,Canonical SMILES: CCN1C(=NN=C1SCC(=O)NC2=CC=CC=C2)CNC3=CC=CC=C3Cl,InChI: InChI=1/C19H20ClN5OS/c1-2-25-17(12-21-16-11-7-6-10-15(16)20)23-24-19(25),27-13-18(
[Synonyms]

[Structure]
 2-[[5-[[(2-chlorophenyl)amino]methyl]-4-ethyl-1,2,,4-triazol-3-yl]sul

[ Properties Computed from Structure]
Molecular Weight401.913 [g/mol]
Molecular FormulaC19H20ClN5OS
XLogP5
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count8
Tautomer Count2
Exact Mass401.107709
MonoIsotopic Mass401.107709
Topological Polar Surface Area71.8
Heavy Atom Count27
Formal Charge0
Complexity465
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-[[5-[[(2-chlorophenyl)amino]methyl]-4-ethyl-1,2,
4-triazol-3-yl]sulfanyl]-N-phenylacetamide
Canonical SMILES: CCN1C(=NN=C1SCC(=O)NC2=CC=CC=C2)CNC3=CC=CC=C3Cl
InChI: InChI=1/C19H20ClN5OS/c1-2-25-17(12-21-16-11-7-6-10-15(16)20)23-24-19(25)
27-13-18(26)22-14-8-4-3-5-9-14/h3-11,21H,2,12-13H2,1H3,(H,22,26)/f/h22H

 
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