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CID 51409466

PubChem CID
51409466
Structure
CID 51409466_small.png
Molecular Formula
Status
Non-live
Molecular Weight
393.8 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51409466.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(benzylcarbamoyl)-3-[(3-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-olate

2.1.2 InChI

InChI=1S/C19H15ClN6O2/c20-14-8-4-7-13(9-14)11-26-17-15(24-25-26)18(27)23-16(22-17)19(28)21-10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,21,28)(H,22,23,27)/p-1

2.1.3 InChIKey

DMBLWFRMZBPMLG-UHFFFAOYSA-M

2.1.4 SMILES

C1=CC=C(C=C1)CNC(=O)C2=NC3=C(C(=N2)[O-])N=NN3CC4=CC(=CC=C4)Cl

2.2 Molecular Formula

C19H14ClN6O2-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
393.8 g/mol
Property Name
XLogP3-AA
Property Value
3.7
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
5
Property Name
Exact Mass
Property Value
393.0866764 g/mol
Property Name
Monoisotopic Mass
Property Value
393.0866764 g/mol
Property Name
Topological Polar Surface Area
Property Value
109 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
535
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