An official website of the United States government

CID 45009850

PubChem CID
45009850
Structure
CID 45009850_small.png
Molecular Formula
Status
Non-live
Molecular Weight
440.6 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45009850.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[4-benzyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyethyl)acetamide

2.1.2 InChI

InChI=1S/C23H28N4O3S/c1-3-30-14-13-24-22(28)17-31-23-26-25-21(15-18-9-11-20(29-2)12-10-18)27(23)16-19-7-5-4-6-8-19/h4-12H,3,13-17H2,1-2H3,(H,24,28)

2.1.3 InChIKey

BAGFHPWSLROJAR-UHFFFAOYSA-N

2.1.4 SMILES

CCOCCNC(=O)CSC1=NN=C(N1CC2=CC=CC=C2)CC3=CC=C(C=C3)OC

2.2 Molecular Formula

C23H28N4O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
440.6 g/mol
Property Name
XLogP3-AA
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
12
Property Name
Exact Mass
Property Value
440.18821194 g/mol
Property Name
Monoisotopic Mass
Property Value
440.18821194 g/mol
Property Name
Topological Polar Surface Area
Property Value
104 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
513
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