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CID 45017823

PubChem CID
45017823
Structure
CID 45017823_small.png
Molecular Formula
Status
Non-live
Molecular Weight
476.9 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45017823.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(4-chloro-3-nitrophenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

2.1.2 InChI

InChI=1S/C21H21ClN4O5S/c1-12(2)25-20(14-6-8-18(30-3)19(10-14)31-4)23-24-21(25)32-11-17(27)13-5-7-15(22)16(9-13)26(28)29/h5-10,12H,11H2,1-4H3

2.1.3 InChIKey

MYRGKCQPJAYPBK-UHFFFAOYSA-N

2.1.4 SMILES

CC(C)N1C(=NN=C1SCC(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-])C3=CC(=C(C=C3)OC)OC

2.2 Molecular Formula

C21H21ClN4O5S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
476.9 g/mol
Property Name
XLogP3-AA
Property Value
4.4
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
476.0921187 g/mol
Property Name
Monoisotopic Mass
Property Value
476.0921187 g/mol
Property Name
Topological Polar Surface Area
Property Value
137 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
654
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