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CID 39403552

PubChem CID
39403552
Structure
CID 39403552_small.png
Molecular Formula
Status
Non-live
Molecular Weight
295.38 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39403552.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethylazanium

2.1.2 InChI

InChI=1S/C13H18N4O2S/c1-17-12(15-16-13(17)20-7-6-14)9-4-5-10(18-2)11(8-9)19-3/h4-5,8H,6-7,14H2,1-3H3/p+1

2.1.3 InChIKey

FCQSPZTWPDJGMH-UHFFFAOYSA-O

2.1.4 SMILES

CN1C(=NN=C1SCC[NH3+])C2=CC(=C(C=C2)OC)OC

2.2 Molecular Formula

C13H19N4O2S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
295.38 g/mol
Property Name
XLogP3-AA
Property Value
0.9
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
295.12287204 g/mol
Property Name
Monoisotopic Mass
Property Value
295.12287204 g/mol
Property Name
Topological Polar Surface Area
Property Value
102 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
298
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