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CID 45011153

PubChem CID
45011153
Structure
CID 45011153_small.png
Molecular Formula
Status
Non-live
Molecular Weight
479.3 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45011153.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C20H16Cl2N4O4S/c1-3-8-25-19(14-6-5-13(21)10-15(14)22)23-24-20(25)31-11-17(27)12-4-7-18(30-2)16(9-12)26(28)29/h3-7,9-10H,1,8,11H2,2H3

2.1.3 InChIKey

LBFNUZFNRWXUJC-UHFFFAOYSA-N

2.1.4 SMILES

COC1=C(C=C(C=C1)C(=O)CSC2=NN=C(N2CC=C)C3=C(C=C(C=C3)Cl)Cl)[N+](=O)[O-]

2.2 Molecular Formula

C20H16Cl2N4O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
479.3 g/mol
Property Name
XLogP3-AA
Property Value
5.1
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
478.0269316 g/mol
Property Name
Monoisotopic Mass
Property Value
478.0269316 g/mol
Property Name
Topological Polar Surface Area
Property Value
128 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
655
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