An official website of the United States government

CID 45009295

PubChem CID
45009295
Structure
CID 45009295_small.png
Molecular Formula
Status
Non-live
Molecular Weight
490.5 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45009295.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone

2.1.2 InChI

InChI=1S/C25H22N4O5S/c1-17-12-13-18(14-20(17)29(31)32)21(30)16-35-25-27-26-24(28(25)19-8-4-3-5-9-19)15-34-23-11-7-6-10-22(23)33-2/h3-14H,15-16H2,1-2H3

2.1.3 InChIKey

SFKFBBHMBAENRD-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(C=C(C=C1)C(=O)CSC2=NN=C(N2C3=CC=CC=C3)COC4=CC=CC=C4OC)[N+](=O)[O-]

2.2 Molecular Formula

C25H22N4O5S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
490.5 g/mol
Property Name
XLogP3-AA
Property Value
5
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
490.13109099 g/mol
Property Name
Monoisotopic Mass
Property Value
490.13109099 g/mol
Property Name
Topological Polar Surface Area
Property Value
137 A^2
Property Name
Heavy Atom Count
Property Value
35
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
704
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