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CID 45008467

PubChem CID
45008467
Structure
CID 45008467_small.png
Molecular Formula
Status
Non-live
Molecular Weight
471.5 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45008467.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C22H25N5O5S/c1-15-4-7-17(13-19(15)27(29)30)23-21(28)14-33-22-25-24-20(26(22)10-11-31-2)12-16-5-8-18(32-3)9-6-16/h4-9,13H,10-12,14H2,1-3H3,(H,23,28)

2.1.3 InChIKey

BSNIMFSLDKSVGZ-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(C=C(C=C1)NC(=O)CSC2=NN=C(N2CCOC)CC3=CC=C(C=C3)OC)[N+](=O)[O-]

2.2 Molecular Formula

C22H25N5O5S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
471.5 g/mol
Property Name
XLogP3-AA
Property Value
3.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
10
Property Name
Exact Mass
Property Value
471.15764009 g/mol
Property Name
Monoisotopic Mass
Property Value
471.15764009 g/mol
Property Name
Topological Polar Surface Area
Property Value
149 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
631
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