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CID 45013949

PubChem CID
45013949
Structure
CID 45013949_small.png
Molecular Formula
Status
Non-live
Molecular Weight
493.8 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45013949.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[5-(2-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chloro-3-nitrophenyl)ethanone

2.1.2 InChI

InChI=1S/C19H14BrClN4O3S/c1-2-9-24-18(13-5-3-4-6-14(13)20)22-23-19(24)29-11-17(26)12-7-8-15(21)16(10-12)25(27)28/h2-8,10H,1,9,11H2

2.1.3 InChIKey

VJOPTCRLKGGKMR-UHFFFAOYSA-N

2.1.4 SMILES

C=CCN1C(=NN=C1SCC(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-])C3=CC=CC=C3Br

2.2 Molecular Formula

C19H14BrClN4O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
493.8 g/mol
Property Name
XLogP3-AA
Property Value
5.2
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
491.96585 g/mol
Property Name
Monoisotopic Mass
Property Value
491.96585 g/mol
Property Name
Topological Polar Surface Area
Property Value
119 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
610
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