An official website of the United States government

CID 45008709

PubChem CID
45008709
Structure
CID 45008709_small.png
Molecular Formula
Status
Non-live
Molecular Weight
522.4 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45008709.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodo-2,6-dimethylphenyl)acetamide

2.1.2 InChI

InChI=1S/C21H23IN4O2S/c1-5-26-20(16-8-6-7-9-17(16)28-4)24-25-21(26)29-12-18(27)23-19-13(2)10-15(22)11-14(19)3/h6-11H,5,12H2,1-4H3,(H,23,27)

2.1.3 InChIKey

QQLOSUIVKXYQCJ-UHFFFAOYSA-N

2.1.4 SMILES

CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2C)I)C)C3=CC=CC=C3OC

2.2 Molecular Formula

C21H23IN4O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
522.4 g/mol
Property Name
XLogP3-AA
Property Value
4.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
522.05864 g/mol
Property Name
Monoisotopic Mass
Property Value
522.05864 g/mol
Property Name
Topological Polar Surface Area
Property Value
94.3 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
531
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