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N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]acetamide,Canonical SMILE

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摘 要: N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]acetamide,Canonical SMILES: CC(=O)NC1=NNC(=N1)C2=CC=CC=C2Cl,InChI: InChI=1/C10H9ClN4O/c1-6(16)12-10-13-9(14-15-10)7-4-2-3-5-8(7)11/h2-5H,,1H3,(H2,12,13,14,15,16)/f/h12,14H,Molecular Weight236.65766 [g/mol]
[Synonyms]

[Structure]
 N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]acetamide,Canonical SMILE

[ Properties Computed from Structure]
Molecular Weight236.65766 [g/mol]
Molecular FormulaC10H9ClN4O
XLogP2.2
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count2
Tautomer Count8
Exact Mass236.046489
MonoIsotopic Mass236.046489
Topological Polar Surface Area70.7
Heavy Atom Count16
Formal Charge0
Complexity263
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: N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]acetamide
Canonical SMILES: CC(=O)NC1=NNC(=N1)C2=CC=CC=C2Cl
InChI: InChI=1/C10H9ClN4O/c1-6(16)12-10-13-9(14-15-10)7-4-2-3-5-8(7)11/h2-5H,
1H3,(H2,12,13,14,15,16)/f/h12,14H

 
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