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CID 51876440

PubChem CID
51876440
Structure
CID 51876440_small.png
Molecular Formula
Status
Non-live
Molecular Weight
452.6 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51876440.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(3-ethylphenyl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

2.1.2 InChI

InChI=1S/C24H28N4O3S/c1-3-17-6-4-7-19(14-17)25-22(29)16-32-24-27-26-23(18-9-11-20(30-2)12-10-18)28(24)15-21-8-5-13-31-21/h4,6-7,9-12,14,21H,3,5,8,13,15-16H2,1-2H3,(H,25,29)/t21-/m0/s1

2.1.3 InChIKey

JOEDMLPVRVZMJK-NRFANRHFSA-N

2.1.4 SMILES

CCC1=CC(=CC=C1)NC(=O)CSC2=NN=C(N2C[C@@H]3CCCO3)C4=CC=C(C=C4)OC

2.2 Molecular Formula

C24H28N4O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
452.6 g/mol
Property Name
XLogP3-AA
Property Value
3.9
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
9
Property Name
Exact Mass
Property Value
452.18821194 g/mol
Property Name
Monoisotopic Mass
Property Value
452.18821194 g/mol
Property Name
Topological Polar Surface Area
Property Value
104 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
590
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