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CID 45015328

PubChem CID
45015328
Structure
CID 45015328_small.png
Molecular Formula
Status
Non-live
Molecular Weight
400.5 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45015328.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-cyclohexyl-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

2.1.2 InChI

InChI=1S/C21H28N4O2S/c1-4-13-25-19(16-9-8-12-18(14-16)27-3)23-24-21(25)28-15(2)20(26)22-17-10-6-5-7-11-17/h4,8-9,12,14-15,17H,1,5-7,10-11,13H2,2-3H3,(H,22,26)

2.1.3 InChIKey

DJCCUUGJYXFTLO-UHFFFAOYSA-N

2.1.4 SMILES

CC(C(=O)NC1CCCCC1)SC2=NN=C(N2CC=C)C3=CC(=CC=C3)OC

2.2 Molecular Formula

C21H28N4O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
400.5 g/mol
Property Name
XLogP3-AA
Property Value
4.2
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
8
Property Name
Exact Mass
Property Value
400.19329732 g/mol
Property Name
Monoisotopic Mass
Property Value
400.19329732 g/mol
Property Name
Topological Polar Surface Area
Property Value
94.3 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
515
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