An official website of the United States government

CID 45019122

PubChem CID
45019122
Structure
CID 45019122_small.png
Molecular Formula
Status
Non-live
Molecular Weight
458.6 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45019122.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-methoxy-N-[1-[5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

2.1.2 InChI

InChI=1S/C26H26N4O2S/c1-4-16-30-24(18(2)27-25(31)20-12-14-22(32-3)15-13-20)28-29-26(30)33-17-21-10-7-9-19-8-5-6-11-23(19)21/h4-15,18H,1,16-17H2,2-3H3,(H,27,31)

2.1.3 InChIKey

SIWHILDYYGOXNK-UHFFFAOYSA-N

2.1.4 SMILES

CC(C1=NN=C(N1CC=C)SCC2=CC=CC3=CC=CC=C32)NC(=O)C4=CC=C(C=C4)OC

2.2 Molecular Formula

C26H26N4O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
458.6 g/mol
Property Name
XLogP3-AA
Property Value
4.9
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
458.17764726 g/mol
Property Name
Monoisotopic Mass
Property Value
458.17764726 g/mol
Property Name
Topological Polar Surface Area
Property Value
94.3 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
642
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
1
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