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CID 56733974

PubChem CID
56733974
Structure
CID 56733974_small.png
Molecular Formula
Status
Non-live
Molecular Weight
397.5 g/mol
Dates
  • Create:
    2012-03-08

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 56733974.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(2-ethylphenyl)-2-[[4-methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

2.1.2 InChI

InChI=1S/C19H19N5O3S/c1-3-13-6-4-5-7-16(13)20-17(25)12-28-19-22-21-18(23(19)2)14-8-10-15(11-9-14)24(26)27/h4-11H,3,12H2,1-2H3,(H,20,25)

2.1.3 InChIKey

QKRUEZCHNMKCCU-UHFFFAOYSA-N

2.1.4 SMILES

CCC1=CC=CC=C1NC(=O)CSC2=NN=C(N2C)C3=CC=C(C=C3)[N+](=O)[O-]

2.2 Molecular Formula

C19H19N5O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
397.5 g/mol
Property Name
XLogP3-AA
Property Value
3.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
397.12086066 g/mol
Property Name
Monoisotopic Mass
Property Value
397.12086066 g/mol
Property Name
Topological Polar Surface Area
Property Value
131 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
538
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