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CID 45014345

PubChem CID
45014345
Structure
CID 45014345_small.png
Molecular Formula
Status
Non-live
Molecular Weight
486.4 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45014345.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,2,4-triazole

2.1.2 InChI

InChI=1S/C24H21Cl2N3O2S/c1-30-20-9-3-16(4-10-20)13-23-27-28-24(29(23)19-7-11-21(31-2)12-8-19)32-15-17-5-6-18(25)14-22(17)26/h3-12,14H,13,15H2,1-2H3

2.1.3 InChIKey

UHZHHFHFMMJIPT-UHFFFAOYSA-N

2.1.4 SMILES

COC1=CC=C(C=C1)CC2=NN=C(N2C3=CC=C(C=C3)OC)SCC4=C(C=C(C=C4)Cl)Cl

2.2 Molecular Formula

C24H21Cl2N3O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
486.4 g/mol
Property Name
XLogP3-AA
Property Value
6.6
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
8
Property Name
Exact Mass
Property Value
485.0731535 g/mol
Property Name
Monoisotopic Mass
Property Value
485.0731535 g/mol
Property Name
Topological Polar Surface Area
Property Value
74.5 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
561
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