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CID 56733531

PubChem CID
56733531
Structure
CID 56733531_small.png
Molecular Formula
Status
Non-live
Molecular Weight
427.5 g/mol
Dates
  • Create:
    2012-03-08

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 56733531.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C20H18FN5O3S/c1-3-10-25-19(14-5-8-16(9-6-14)26(28)29)23-24-20(25)30-12-18(27)22-15-7-4-13(2)17(21)11-15/h3-9,11H,1,10,12H2,2H3,(H,22,27)

2.1.3 InChIKey

JUIJODKTSUEVOS-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(C=C(C=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=C(C=C3)[N+](=O)[O-])F

2.2 Molecular Formula

C20H18FN5O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
427.5 g/mol
Property Name
XLogP3-AA
Property Value
3.9
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
427.11143879 g/mol
Property Name
Monoisotopic Mass
Property Value
427.11143879 g/mol
Property Name
Topological Polar Surface Area
Property Value
131 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
614
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