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CID 45367776

PubChem CID
45367776
Structure
CID 45367776_small.png
Molecular Formula
Status
Non-live
Molecular Weight
409.5 g/mol
Dates
  • Create:
    2010-05-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45367776.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[5-[3-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide

2.1.2 InChI

InChI=1S/C22H27N5OS/c1-15(2)18-11-6-7-12-19(18)23-20(28)14-29-22-25-24-21(27(22)5)16-9-8-10-17(13-16)26(3)4/h6-13,15H,14H2,1-5H3,(H,23,28)

2.1.3 InChIKey

HILHLPKYVYJKEU-UHFFFAOYSA-N

2.1.4 SMILES

CC(C)C1=CC=CC=C1NC(=O)CSC2=NN=C(N2C)C3=CC(=CC=C3)N(C)C

2.2 Molecular Formula

C22H27N5OS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
409.5 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
5
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
409.19363168 g/mol
Property Name
Monoisotopic Mass
Property Value
409.19363168 g/mol
Property Name
Topological Polar Surface Area
Property Value
88.4 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
531
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