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CID 45015106

PubChem CID
45015106
Structure
CID 45015106_small.png
Molecular Formula
Status
Non-live
Molecular Weight
481.6 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45015106.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[1-[5-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

2.1.2 InChI

InChI=1S/C24H27N5O2S2/c1-5-14-29-21(16(2)25-23(31)18-10-7-6-8-11-18)27-28-24(29)33-17(3)22(30)26-19-12-9-13-20(15-19)32-4/h5-13,15-17H,1,14H2,2-4H3,(H,25,31)(H,26,30)

2.1.3 InChIKey

SFPZFFUCISDKHE-UHFFFAOYSA-N

2.1.4 SMILES

CC(C1=NN=C(N1CC=C)SC(C)C(=O)NC2=CC(=CC=C2)SC)NC(=O)C3=CC=CC=C3

2.2 Molecular Formula

C24H27N5O2S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
481.6 g/mol
Property Name
XLogP3-AA
Property Value
4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
10
Property Name
Exact Mass
Property Value
481.16061747 g/mol
Property Name
Monoisotopic Mass
Property Value
481.16061747 g/mol
Property Name
Topological Polar Surface Area
Property Value
140 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
661
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
2
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