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CID 45007728

PubChem CID
45007728
Structure
CID 45007728_small.png
Molecular Formula
Status
Non-live
Molecular Weight
463.6 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45007728.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

2.1.2 InChI

InChI=1S/C24H25N5OS2/c1-5-20-16(3)31-23(25-20)26-22(30)17(4)32-24-28-27-21(18-9-7-6-8-10-18)29(24)19-13-11-15(2)12-14-19/h6-14,17H,5H2,1-4H3,(H,25,26,30)

2.1.3 InChIKey

MTMMQBUIIFWLJN-UHFFFAOYSA-N

2.1.4 SMILES

CCC1=C(SC(=N1)NC(=O)C(C)SC2=NN=C(N2C3=CC=C(C=C3)C)C4=CC=CC=C4)C

2.2 Molecular Formula

C24H25N5OS2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
463.6 g/mol
Property Name
XLogP3-AA
Property Value
5.9
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
7
Property Name
Exact Mass
Property Value
463.15005279 g/mol
Property Name
Monoisotopic Mass
Property Value
463.15005279 g/mol
Property Name
Topological Polar Surface Area
Property Value
126 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
611
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