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CID 43817309

PubChem CID
43817309
Structure
CID 43817309_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
408.4 g/mol
Dates
  • Create:
    2009-07-21

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 43817309.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(4-fluorophenyl)methyl]-N-(2-methoxy-5-methylphenyl)-7-oxo-2H-triazolo[4,5-d]pyrimidine-5-carboxamide

2.1.2 InChI

InChI=1S/C20H17FN6O3/c1-11-3-8-15(30-2)14(9-11)22-20(29)17-23-18-16(19(28)24-17)25-26-27(18)10-12-4-6-13(21)7-5-12/h3-9,26H,10H2,1-2H3,(H,22,29)

2.1.3 InChIKey

IYAKQZINFPGJNP-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC(=C(C=C1)OC)NC(=O)C2=NC(=O)C3=NNN(C3=N2)CC4=CC=C(C=C4)F

2.2 Molecular Formula

C20H17FN6O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
408.4 g/mol
Property Name
XLogP3-AA
Property Value
3
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
408.13461659 g/mol
Property Name
Monoisotopic Mass
Property Value
408.13461659 g/mol
Property Name
Topological Polar Surface Area
Property Value
108 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
789
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