An official website of the United States government

CID 52401235

PubChem CID
52401235
Structure
CID 52401235_small.png
Molecular Formula
Status
Non-live
Molecular Weight
338.4 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 52401235.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6S,7R)-5-methyl-7-pyridin-4-yl-2-thiophen-2-yl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2.1.2 InChI

InChI=1S/C16H14N6OS/c1-9-12(14(17)23)13(10-4-6-18-7-5-10)22-16(19-9)20-15(21-22)11-3-2-8-24-11/h2-8,12-13H,1H3,(H2,17,23)/t12-,13+/m1/s1

2.1.3 InChIKey

RHSBCWZFXNIBBZ-OLZOCXBDSA-N

2.1.4 SMILES

CC1=NC2=NC(=NN2[C@H]([C@@H]1C(=O)N)C3=CC=NC=C3)C4=CC=CS4

2.2 Molecular Formula

C16H14N6OS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
338.4 g/mol
Property Name
XLogP3-AA
Property Value
0.9
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
3
Property Name
Exact Mass
Property Value
338.09498026 g/mol
Property Name
Monoisotopic Mass
Property Value
338.09498026 g/mol
Property Name
Topological Polar Surface Area
Property Value
127A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
523
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
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