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CID 56736102

PubChem CID
56736102
Structure
CID 56736102_small.png
Molecular Formula
Status
Non-live
Molecular Weight
440.5 g/mol
Dates
  • Create:
    2012-03-08

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 56736102.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C21H20N4O5S/c1-4-11-24-20(14-5-7-15(8-6-14)25(27)28)22-23-21(24)31-13-18(26)17-12-16(29-2)9-10-19(17)30-3/h4-10,12H,1,11,13H2,2-3H3

2.1.3 InChIKey

RLOOEUDPBZHXGJ-UHFFFAOYSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C21H20N4O5S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
440.5 g/mol
Property Name
XLogP3-AA
Property Value
3.9
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
9
Property Name
Exact Mass
Property Value
440.11544092 g/mol
Property Name
Monoisotopic Mass
Property Value
440.11544092 g/mol
Property Name
Topological Polar Surface Area
Property Value
137 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
625
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