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CID 39921652

PubChem CID
39921652
Structure
CID 39921652_small.png
Molecular Formula
Status
Non-live
Molecular Weight
315.4 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39921652.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one

2.1.2 InChI

InChI=1S/C17H21N3OS/c1-13(21)12-22-17-19-18-16(14-8-4-2-5-9-14)20(17)15-10-6-3-7-11-15/h2,4-5,8-9,15H,3,6-7,10-12H2,1H3

2.1.3 InChIKey

PMOBWRFCBPJEJX-UHFFFAOYSA-N

2.1.4 SMILES

CC(=O)CSC1=NN=C(N1C2CCCCC2)C3=CC=CC=C3

2.2 Molecular Formula

C17H21N3OS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
315.4 g/mol
Property Name
XLogP3-AA
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
315.14053348 g/mol
Property Name
Monoisotopic Mass
Property Value
315.14053348 g/mol
Property Name
Topological Polar Surface Area
Property Value
73.1 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
367
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