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CID 56734687

PubChem CID
56734687
Structure
CID 56734687_small.png
Molecular Formula
Status
Non-live
Molecular Weight
421.6 g/mol
Dates
  • Create:
    2012-03-08

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 56734687.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)propanamide

2.1.2 InChI

InChI=1S/C23H27N5OS/c1-17-6-5-7-19(16-17)25-21(29)12-15-30-23-27-26-22(18-10-13-24-14-11-18)28(23)20-8-3-2-4-9-20/h5-7,10-11,13-14,16,20H,2-4,8-9,12,15H2,1H3,(H,25,29)

2.1.3 InChIKey

HISMFRMJEBZBSG-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC(=CC=C1)NC(=O)CCSC2=NN=C(N2C3CCCCC3)C4=CC=NC=C4

2.2 Molecular Formula

C23H27N5OS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
421.6 g/mol
Property Name
XLogP3-AA
Property Value
3.7
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
7
Property Name
Exact Mass
Property Value
421.19363168 g/mol
Property Name
Monoisotopic Mass
Property Value
421.19363168 g/mol
Property Name
Topological Polar Surface Area
Property Value
98 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
538
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