An official website of the United States government

CID 45011875

PubChem CID
45011875
Structure
CID 45011875_small.png
Molecular Formula
Status
Non-live
Molecular Weight
435.6 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45011875.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)acetamide

2.1.2 InChI

InChI=1S/C22H21N5OS2/c1-3-18-15(2)30-21(23-18)24-19(28)14-29-22-26-25-20(16-10-6-4-7-11-16)27(22)17-12-8-5-9-13-17/h4-13H,3,14H2,1-2H3,(H,23,24,28)

2.1.3 InChIKey

BLGNFRMOXIODFC-UHFFFAOYSA-N

2.1.4 SMILES

CCC1=C(SC(=N1)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=CC=C4)C

2.2 Molecular Formula

C22H21N5OS2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
435.6 g/mol
Property Name
XLogP3-AA
Property Value
5.1
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
435.11875266 g/mol
Property Name
Monoisotopic Mass
Property Value
435.11875266 g/mol
Property Name
Topological Polar Surface Area
Property Value
126 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
556
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