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CID 52456560

PubChem CID
52456560
Structure
CID 52456560_small.png
Molecular Formula
Status
Non-live
Molecular Weight
379.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 52456560.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(3,5-dimethylphenyl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole

2.1.2 InChI

InChI=1S/C22H26N4S/c1-17-12-18(2)14-19(13-17)16-27-22-24-23-21(15-25-10-6-7-11-25)26(22)20-8-4-3-5-9-20/h3-5,8-9,12-14H,6-7,10-11,15-16H2,1-2H3/p+1

2.1.3 InChIKey

OSTXRBFHPOWOFN-UHFFFAOYSA-O

2.1.4 SMILES

CC1=CC(=CC(=C1)CSC2=NN=C(N2C3=CC=CC=C3)C[NH+]4CCCC4)C

2.2 Molecular Formula

C22H27N4S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
379.5 g/mol
Property Name
XLogP3-AA
Property Value
4.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
379.19564305 g/mol
Property Name
Monoisotopic Mass
Property Value
379.19564305 g/mol
Property Name
Topological Polar Surface Area
Property Value
60.5 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
440
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