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CID 45012058

PubChem CID
45012058
Structure
CID 45012058_small.png
Molecular Formula
Status
Non-live
Molecular Weight
443.5 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45012058.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[2-[[4-(2-methoxyethyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde

2.1.2 InChI

InChI=1S/C22H25N3O5S/c1-27-12-11-25-21(16-30-20-9-7-18(28-2)8-10-20)23-24-22(25)31-14-13-29-19-5-3-17(15-26)4-6-19/h3-10,15H,11-14,16H2,1-2H3

2.1.3 InChIKey

WCGWDCHGPLVCOY-UHFFFAOYSA-N

2.1.4 SMILES

COCCN1C(=NN=C1SCCOC2=CC=C(C=C2)C=O)COC3=CC=C(C=C3)OC

2.2 Molecular Formula

C22H25N3O5S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
443.5 g/mol
Property Name
XLogP3-AA
Property Value
2.7
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
13
Property Name
Exact Mass
Property Value
443.15149208 g/mol
Property Name
Monoisotopic Mass
Property Value
443.15149208 g/mol
Property Name
Topological Polar Surface Area
Property Value
110 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
502
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