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CID 26119143

PubChem CID
26119143
Structure
CID 26119143_small.png
Molecular Formula
Status
Non-live
Molecular Weight
435.4 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 26119143.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide

2.1.2 InChI

InChI=1S/C20H20Cl2N4OS/c1-3-26-19(16-9-8-15(21)10-17(16)22)24-25-20(26)28-12-18(27)23-11-14-6-4-13(2)5-7-14/h4-10H,3,11-12H2,1-2H3,(H,23,27)

2.1.3 InChIKey

OCWCJASQMGXVMK-UHFFFAOYSA-N

2.1.4 SMILES

CCN1C(=NN=C1SCC(=O)NCC2=CC=C(C=C2)C)C3=C(C=C(C=C3)Cl)Cl

2.2 Molecular Formula

C20H20Cl2N4OS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
435.4 g/mol
Property Name
XLogP3-AA
Property Value
4.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
434.0734878 g/mol
Property Name
Monoisotopic Mass
Property Value
434.0734878 g/mol
Property Name
Topological Polar Surface Area
Property Value
85.1 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
507
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS