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CID 56733553

PubChem CID
56733553
Structure
CID 56733553_small.png
Molecular Formula
Status
Non-live
Molecular Weight
414.4 g/mol
Dates
  • Create:
    2012-03-08

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 56733553.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C19H18N4O5S/c1-22-18(12-4-7-14(8-5-12)23(25)26)20-21-19(22)29-11-15(24)13-6-9-16(27-2)17(10-13)28-3/h4-10H,11H2,1-3H3

2.1.3 InChIKey

SOEFPDNEKNOZOV-UHFFFAOYSA-N

2.1.4 SMILES

CN1C(=NN=C1SCC(=O)C2=CC(=C(C=C2)OC)OC)C3=CC=C(C=C3)[N+](=O)[O-]

2.2 Molecular Formula

C19H18N4O5S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
414.4 g/mol
Property Name
XLogP3-AA
Property Value
3.1
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
414.09979086 g/mol
Property Name
Monoisotopic Mass
Property Value
414.09979086 g/mol
Property Name
Topological Polar Surface Area
Property Value
137 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
569
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