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CID 41257281

PubChem CID
41257281
Structure
CID 41257281_small.png
Molecular Formula
Status
Non-live
Molecular Weight
410.5 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 41257281.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidin-1-ium

2.1.2 InChI

InChI=1S/C21H23N5O2S/c27-26(28)19-11-9-17(10-12-19)16-29-21-23-22-20(15-24-13-5-2-6-14-24)25(21)18-7-3-1-4-8-18/h1,3-4,7-12H,2,5-6,13-16H2/p+1

2.1.3 InChIKey

GPUKUVGPWIZCKX-UHFFFAOYSA-O

2.1.4 SMILES

C1CC[NH+](CC1)CC2=NN=C(N2C3=CC=CC=C3)SCC4=CC=C(C=C4)[N+](=O)[O-]

2.2 Molecular Formula

C21H24N5O2S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
410.5 g/mol
Property Name
XLogP3-AA
Property Value
4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
410.16507120 g/mol
Property Name
Monoisotopic Mass
Property Value
410.16507120 g/mol
Property Name
Topological Polar Surface Area
Property Value
106 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
514
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