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CID 1432118

PubChem CID
1432118
Structure
CID 1432118_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
360.80 g/mol
Dates
  • Create:
    2005-07-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 1432118.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)-7-oxo-2H-triazolo[4,5-d]pyrimidine-5-carboxamide

2.1.2 InChI

InChI=1S/C16H17ClN6O2/c1-9(2)7-18-16(25)13-19-14-12(15(24)20-13)21-22-23(14)8-10-5-3-4-6-11(10)17/h3-6,9,22H,7-8H2,1-2H3,(H,18,25)

2.1.3 InChIKey

NNFFKISCOAQCNP-UHFFFAOYSA-N

2.1.4 SMILES

CC(C)CNC(=O)C1=NC(=O)C2=NNN(C2=N1)CC3=CC=CC=C3Cl

2.2 Molecular Formula

C16H17ClN6O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
360.80 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
4
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
360.1101515 g/mol
Property Name
Monoisotopic Mass
Property Value
360.1101515 g/mol
Property Name
Topological Polar Surface Area
Property Value
98.5 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
657
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