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CID 56731974

PubChem CID
56731974
Structure
CID 56731974_small.png
Molecular Formula
Status
Non-live
Molecular Weight
423.5 g/mol
Dates
  • Create:
    2012-03-08

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 56731974.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(2,6-dimethylphenyl)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

2.1.2 InChI

InChI=1S/C21H21N5O3S/c1-4-12-25-20(16-8-10-17(11-9-16)26(28)29)23-24-21(25)30-13-18(27)22-19-14(2)6-5-7-15(19)3/h4-11H,1,12-13H2,2-3H3,(H,22,27)

2.1.3 InChIKey

VVDVIPVLUKYVOQ-UHFFFAOYSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C21H21N5O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
423.5 g/mol
Property Name
XLogP3-AA
Property Value
4.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
423.13651072 g/mol
Property Name
Monoisotopic Mass
Property Value
423.13651072 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
598
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