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CID 45011966

PubChem CID
45011966
Structure
CID 45011966_small.png
Molecular Formula
Status
Non-live
Molecular Weight
429.5 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45011966.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone

2.1.2 InChI

InChI=1S/C25H23N3O2S/c1-2-28-24(17-30-22-11-7-4-8-12-22)26-27-25(28)31-18-23(29)21-15-13-20(14-16-21)19-9-5-3-6-10-19/h3-16H,2,17-18H2,1H3

2.1.3 InChIKey

SVVCAAMCVXKIMB-UHFFFAOYSA-N

2.1.4 SMILES

CCN1C(=NN=C1SCC(=O)C2=CC=C(C=C2)C3=CC=CC=C3)COC4=CC=CC=C4

2.2 Molecular Formula

C25H23N3O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
429.5 g/mol
Property Name
XLogP3-AA
Property Value
5.1
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
429.15109816 g/mol
Property Name
Monoisotopic Mass
Property Value
429.15109816 g/mol
Property Name
Topological Polar Surface Area
Property Value
82.3 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
543
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