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CID 30040552

PubChem CID
30040552
Structure
CID 30040552_small.png
Molecular Formula
Status
Non-live
Molecular Weight
456.6 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 30040552.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C23H28N4O4S/c1-5-27-22(17-10-8-9-11-18(17)29-4)25-26-23(27)32-15-21(28)24-16-12-13-19(30-6-2)20(14-16)31-7-3/h8-14H,5-7,15H2,1-4H3,(H,24,28)

2.1.3 InChIKey

IJJCXFPDGFBCLK-UHFFFAOYSA-N

2.1.4 SMILES

CCN1C(=NN=C1SCC(=O)NC2=CC(=C(C=C2)OCC)OCC)C3=CC=CC=C3OC

2.2 Molecular Formula

C23H28N4O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
456.6 g/mol
Property Name
XLogP3-AA
Property Value
3.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
11
Property Name
Exact Mass
Property Value
456.18312656 g/mol
Property Name
Monoisotopic Mass
Property Value
456.18312656 g/mol
Property Name
Topological Polar Surface Area
Property Value
113 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
572
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