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CID 56733872

PubChem CID
56733872
Structure
CID 56733872_small.png
Molecular Formula
Status
Non-live
Molecular Weight
487.5 g/mol
Dates
  • Create:
    2012-03-08

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 56733872.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(2-benzoyl-4-methylphenyl)-2-[[4-methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

2.1.2 InChI

InChI=1S/C25H21N5O4S/c1-16-8-13-21(20(14-16)23(32)17-6-4-3-5-7-17)26-22(31)15-35-25-28-27-24(29(25)2)18-9-11-19(12-10-18)30(33)34/h3-14H,15H2,1-2H3,(H,26,31)

2.1.3 InChIKey

IPJLREWRDWTYLG-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC(=C(C=C1)NC(=O)CSC2=NN=C(N2C)C3=CC=C(C=C3)[N+](=O)[O-])C(=O)C4=CC=CC=C4

2.2 Molecular Formula

C25H21N5O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
487.5 g/mol
Property Name
XLogP3-AA
Property Value
4.9
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
487.13142534 g/mol
Property Name
Monoisotopic Mass
Property Value
487.13142534 g/mol
Property Name
Topological Polar Surface Area
Property Value
148 A^2
Property Name
Heavy Atom Count
Property Value
35
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
751
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