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CID 56733931

PubChem CID
56733931
Structure
CID 56733931_small.png
Molecular Formula
Status
Non-live
Molecular Weight
413.4 g/mol
Dates
  • Create:
    2012-03-08

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 56733931.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(3-fluorophenyl)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

2.1.2 InChI

InChI=1S/C19H16FN5O3S/c1-2-10-24-18(13-6-8-16(9-7-13)25(27)28)22-23-19(24)29-12-17(26)21-15-5-3-4-14(20)11-15/h2-9,11H,1,10,12H2,(H,21,26)

2.1.3 InChIKey

ICAHDKFZGQMFNM-UHFFFAOYSA-N

2.1.4 SMILES

C=CCN1C(=NN=C1SCC(=O)NC2=CC(=CC=C2)F)C3=CC=C(C=C3)[N+](=O)[O-]

2.2 Molecular Formula

C19H16FN5O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
413.4 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
7
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
413.09578873 g/mol
Property Name
Monoisotopic Mass
Property Value
413.09578873 g/mol
Property Name
Topological Polar Surface Area
Property Value
131 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
585
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