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CID 45011716

PubChem CID
45011716
Structure
CID 45011716_small.png
Molecular Formula
Status
Non-live
Molecular Weight
495.4 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45011716.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-bromo-N-[1-[4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide

2.1.2 InChI

InChI=1S/C24H23BrN4OS/c1-3-29-22(16(2)26-23(30)20-13-6-7-14-21(20)25)27-28-24(29)31-15-18-11-8-10-17-9-4-5-12-19(17)18/h4-14,16H,3,15H2,1-2H3,(H,26,30)

2.1.3 InChIKey

GKOWTILXJCYRMQ-UHFFFAOYSA-N

2.1.4 SMILES

CCN1C(=NN=C1SCC2=CC=CC3=CC=CC=C32)C(C)NC(=O)C4=CC=CC=C4Br

2.2 Molecular Formula

C24H23BrN4OS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
495.4 g/mol
Property Name
XLogP3-AA
Property Value
5.2
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
494.07760 g/mol
Property Name
Monoisotopic Mass
Property Value
494.07760 g/mol
Property Name
Topological Polar Surface Area
Property Value
85.1 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
1
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