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CID 51444848

PubChem CID
51444848
Structure
CID 51444848_small.png
Molecular Formula
Status
Non-live
Molecular Weight
424.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51444848.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-N-(3-acetylphenyl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

2.1.2 InChI

InChI=1S/C22H24N4O3S/c1-5-26-20(18-11-6-7-12-19(18)29-4)24-25-22(26)30-15(3)21(28)23-17-10-8-9-16(13-17)14(2)27/h6-13,15H,5H2,1-4H3,(H,23,28)/t15-/m0/s1

2.1.3 InChIKey

HJVGVJXIBUHTLY-HNNXBMFYSA-N

2.1.4 SMILES

CCN1C(=NN=C1S[C@@H](C)C(=O)NC2=CC=CC(=C2)C(=O)C)C3=CC=CC=C3OC

2.2 Molecular Formula

C22H24N4O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
424.5 g/mol
Property Name
XLogP3-AA
Property Value
3.2
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
8
Property Name
Exact Mass
Property Value
424.15691181 g/mol
Property Name
Monoisotopic Mass
Property Value
424.15691181 g/mol
Property Name
Topological Polar Surface Area
Property Value
111 A^2
Property Name
Heavy Atom Count
Property Value
30
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
1
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