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CID 45365067

PubChem CID
45365067
Structure
CID 45365067_small.png
Molecular Formula
Status
Non-live
Molecular Weight
501.8 g/mol
Dates
  • Create:
    2010-05-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45365067.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C20H19Cl3N4O3S/c1-4-27-19(11-5-6-12(21)13(22)7-11)25-26-20(27)31-10-18(28)24-15-8-14(23)16(29-2)9-17(15)30-3/h5-9H,4,10H2,1-3H3,(H,24,28)

2.1.3 InChIKey

FDSYARAPAFVCTC-UHFFFAOYSA-N

2.1.4 SMILES

CCN1C(=NN=C1SCC(=O)NC2=CC(=C(C=C2OC)OC)Cl)C3=CC(=C(C=C3)Cl)Cl

2.2 Molecular Formula

C20H19Cl3N4O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
501.8 g/mol
Property Name
XLogP3-AA
Property Value
5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
500.024345 g/mol
Property Name
Monoisotopic Mass
Property Value
500.024345 g/mol
Property Name
Topological Polar Surface Area
Property Value
104 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
596
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