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CID 46398035

PubChem CID
46398035
Structure
CID 46398035_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
284.24 g/mol
Dates
  • Create:
    2010-07-21

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 46398035.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(4-fluorophenyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole

2.1.2 InChI

InChI=1S/C14H9FN4O2/c15-11-5-1-9(2-6-11)13-16-14(18-17-13)10-3-7-12(8-4-10)19(20)21/h1-8H,(H,16,17,18)

2.1.3 InChIKey

DHFQWYMFRQYFTD-UHFFFAOYSA-N

2.1.4 SMILES

C1=CC(=CC=C1C2=NNC(=N2)C3=CC=C(C=C3)F)[N+](=O)[O-]

2.2 Molecular Formula

C14H9FN4O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
284.24 g/mol
Property Name
XLogP3-AA
Property Value
3.2
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
2
Property Name
Exact Mass
Property Value
284.07095370 g/mol
Property Name
Monoisotopic Mass
Property Value
284.07095370 g/mol
Property Name
Topological Polar Surface Area
Property Value
87.4 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
362
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