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CID 45013493

PubChem CID
45013493
Structure
CID 45013493_small.png
Molecular Formula
Status
Non-live
Molecular Weight
452.8 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45013493.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(4-chlorophenyl)-4-cyclohexyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole

2.1.2 InChI

InChI=1S/C21H20Cl3N3S/c22-16-9-6-14(7-10-16)20-25-26-21(27(20)18-4-2-1-3-5-18)28-13-15-8-11-17(23)12-19(15)24/h6-12,18H,1-5,13H2

2.1.3 InChIKey

IDZMPRSWJATNNK-UHFFFAOYSA-N

2.1.4 SMILES

C1CCC(CC1)N2C(=NN=C2SCC3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl

2.2 Molecular Formula

C21H20Cl3N3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
452.8 g/mol
Property Name
XLogP3-AA
Property Value
7
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
451.044352 g/mol
Property Name
Monoisotopic Mass
Property Value
451.044352 g/mol
Property Name
Topological Polar Surface Area
Property Value
56 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
486
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