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CID 45952790

PubChem CID
45952790
Structure
CID 45952790_small.png
Molecular Formula
Status
Non-live
Molecular Weight
470.4 g/mol
Dates
  • Create:
    2010-06-22

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45952790.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone

2.1.2 InChI

InChI=1S/C23H17Cl2N3O2S/c1-30-16-12-10-15(11-13-16)21(29)14-31-23-27-26-22(17-6-2-3-7-18(17)24)28(23)20-9-5-4-8-19(20)25/h2-13H,14H2,1H3

2.1.3 InChIKey

SNYNSHKQHMQXMH-UHFFFAOYSA-N

2.1.4 SMILES

COC1=CC=C(C=C1)C(=O)CSC2=NN=C(N2C3=CC=CC=C3Cl)C4=CC=CC=C4Cl

2.2 Molecular Formula

C23H17Cl2N3O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
470.4 g/mol
Property Name
XLogP3-AA
Property Value
6.2
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
7
Property Name
Exact Mass
Property Value
469.0418534 g/mol
Property Name
Monoisotopic Mass
Property Value
469.0418534 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
593
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