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CID 45016850

PubChem CID
45016850
Structure
CID 45016850_small.png
Molecular Formula
Status
Non-live
Molecular Weight
489.5 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45016850.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C25H23N5O4S/c1-3-17-7-9-19(10-8-17)26-23(31)16-35-25-28-27-24(18-5-4-6-21(15-18)30(32)33)29(25)20-11-13-22(34-2)14-12-20/h4-15H,3,16H2,1-2H3,(H,26,31)

2.1.3 InChIKey

IKUWJJJVORLYKD-UHFFFAOYSA-N

2.1.4 SMILES

CCC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)OC)C4=CC(=CC=C4)[N+](=O)[O-]

2.2 Molecular Formula

C25H23N5O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
489.5 g/mol
Property Name
XLogP3-AA
Property Value
5.1
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
8
Property Name
Exact Mass
Property Value
489.14707541 g/mol
Property Name
Monoisotopic Mass
Property Value
489.14707541 g/mol
Property Name
Topological Polar Surface Area
Property Value
140 A^2
Property Name
Heavy Atom Count
Property Value
35
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
694
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