An official website of the United States government

CID 51452063

PubChem CID
51452063
Structure
CID 51452063_small.png
Molecular Formula
Status
Non-live
Molecular Weight
437.0 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51452063.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide

2.1.2 InChI

InChI=1S/C23H21ClN4OS/c1-3-28-21(17-8-11-19(24)12-9-17)26-27-23(28)30-15(2)22(29)25-20-13-10-16-6-4-5-7-18(16)14-20/h4-15H,3H2,1-2H3,(H,25,29)/t15-/m1/s1

2.1.3 InChIKey

HIHKRJKLVRYEBD-OAHLLOKOSA-N

2.1.4 SMILES

CCN1C(=NN=C1S[C@H](C)C(=O)NC2=CC3=CC=CC=C3C=C2)C4=CC=C(C=C4)Cl

2.2 Molecular Formula

C23H21ClN4OS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
437.0 g/mol
Property Name
XLogP3-AA
Property Value
5.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
436.1124602 g/mol
Property Name
Monoisotopic Mass
Property Value
436.1124602 g/mol
Property Name
Topological Polar Surface Area
Property Value
85.1 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
573
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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