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CID 45367780

PubChem CID
45367780
Structure
CID 45367780_small.png
Molecular Formula
Status
Non-live
Molecular Weight
407.5 g/mol
Dates
  • Create:
    2010-05-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45367780.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-[3-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

2.1.2 InChI

InChI=1S/C22H25N5OS/c1-26(2)19-9-5-8-17(13-19)21-24-25-22(27(21)3)29-14-20(28)23-18-11-10-15-6-4-7-16(15)12-18/h5,8-13H,4,6-7,14H2,1-3H3,(H,23,28)

2.1.3 InChIKey

ZJEZLAIGSWUYHM-UHFFFAOYSA-N

2.1.4 SMILES

CN1C(=NN=C1SCC(=O)NC2=CC3=C(CCC3)C=C2)C4=CC(=CC=C4)N(C)C

2.2 Molecular Formula

C22H25N5OS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
407.5 g/mol
Property Name
XLogP3-AA
Property Value
3.8
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
6
Property Name
Exact Mass
Property Value
407.17798161 g/mol
Property Name
Monoisotopic Mass
Property Value
407.17798161 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
561
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