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CID 56733909

PubChem CID
56733909
Structure
CID 56733909_small.png
Molecular Formula
Status
Non-live
Molecular Weight
499.5 g/mol
Dates
  • Create:
    2012-03-08

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 56733909.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(2-benzoylphenyl)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

2.1.2 InChI

InChI=1S/C26H21N5O4S/c1-2-16-30-25(19-12-14-20(15-13-19)31(34)35)28-29-26(30)36-17-23(32)27-22-11-7-6-10-21(22)24(33)18-8-4-3-5-9-18/h2-15H,1,16-17H2,(H,27,32)

2.1.3 InChIKey

PCDLQDDZFVFJKE-UHFFFAOYSA-N

2.1.4 SMILES

C=CCN1C(=NN=C1SCC(=O)NC2=CC=CC=C2C(=O)C3=CC=CC=C3)C4=CC=C(C=C4)[N+](=O)[O-]

2.2 Molecular Formula

C26H21N5O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
499.5 g/mol
Property Name
XLogP3-AA
Property Value
5.3
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
9
Property Name
Exact Mass
Property Value
499.13142534 g/mol
Property Name
Monoisotopic Mass
Property Value
499.13142534 g/mol
Property Name
Topological Polar Surface Area
Property Value
148 A^2
Property Name
Heavy Atom Count
Property Value
36
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
779
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