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CID 40501965

PubChem CID
40501965
Structure
CID 40501965_small.png
Molecular Formula
Status
Non-live
Molecular Weight
392.5 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40501965.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[5-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

2.1.2 InChI

InChI=1S/C21H21N5OS/c22-14-17-6-4-5-7-18(17)16-28-21-24-23-20(15-25-10-12-27-13-11-25)26(21)19-8-2-1-3-9-19/h1-9H,10-13,15-16H2/p+1

2.1.3 InChIKey

NRMPUYRPIHYGMR-UHFFFAOYSA-O

2.1.4 SMILES

C1COCC[NH+]1CC2=NN=C(N2C3=CC=CC=C3)SCC4=CC=CC=C4C#N

2.2 Molecular Formula

C21H22N5OS+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
392.5 g/mol
Property Name
XLogP3-AA
Property Value
2.6
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
392.15450652 g/mol
Property Name
Monoisotopic Mass
Property Value
392.15450652 g/mol
Property Name
Topological Polar Surface Area
Property Value
93.5 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
528
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