An official website of the United States government

CID 56734160

PubChem CID
56734160
Structure
CID 56734160_small.png
Molecular Formula
Status
Non-live
Molecular Weight
470.4 g/mol
Dates
  • Create:
    2012-03-08

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 56734160.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[4-[[5-(4-bromophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]thiadiazole

2.1.2 InChI

InChI=1S/C20H16BrN5S2/c21-16-7-5-15(6-8-16)19-23-24-20(26(19)17-9-10-17)27-11-13-1-3-14(4-2-13)18-12-28-25-22-18/h1-8,12,17H,9-11H2

2.1.3 InChIKey

CFMCGVMLLJQKEC-UHFFFAOYSA-N

2.1.4 SMILES

C1CC1N2C(=NN=C2SCC3=CC=C(C=C3)C4=CSN=N4)C5=CC=C(C=C5)Br

2.2 Molecular Formula

C20H16BrN5S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
470.4 g/mol
Property Name
XLogP3-AA
Property Value
4.8
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
469.00305 g/mol
Property Name
Monoisotopic Mass
Property Value
469.00305 g/mol
Property Name
Topological Polar Surface Area
Property Value
110 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
509
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