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CID 41167839

PubChem CID
41167839
Structure
CID 41167839_small.png
Molecular Formula
Status
Non-live
Molecular Weight
470.8 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 41167839.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide

2.1.2 InChI

InChI=1S/C19H18Cl3N5OS/c1-3-8-27-17(12-4-6-23-7-5-12)25-26-19(27)29-11(2)18(28)24-16-10-14(21)13(20)9-15(16)22/h4-7,9-11H,3,8H2,1-2H3,(H,24,28)/t11-/m1/s1

2.1.3 InChIKey

XIYLAQBFYNZLFJ-LLVKDONJSA-N

2.1.4 SMILES

CCCN1C(=NN=C1S[C@H](C)C(=O)NC2=CC(=C(C=C2Cl)Cl)Cl)C3=CC=NC=C3

2.2 Molecular Formula

C19H18Cl3N5OS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
470.8 g/mol
Property Name
XLogP3-AA
Property Value
4.9
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
469.029764 g/mol
Property Name
Monoisotopic Mass
Property Value
469.029764 g/mol
Property Name
Topological Polar Surface Area
Property Value
98 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
542
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