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CID 29435934

PubChem CID
29435934
Structure
CID 29435934_small.png
Molecular Formula
Status
Non-live
Molecular Weight
436.4 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29435934.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C19H19Cl2N5OS/c1-3-10-26-17(13-6-8-22-9-7-13)24-25-19(26)28-12(2)18(27)23-16-11-14(20)4-5-15(16)21/h4-9,11-12H,3,10H2,1-2H3,(H,23,27)/t12-/m1/s1

2.1.3 InChIKey

JRZBGDVVXQVEAR-GFCCVEGCSA-N

2.1.4 SMILES

CCCN1C(=NN=C1S[C@H](C)C(=O)NC2=C(C=CC(=C2)Cl)Cl)C3=CC=NC=C3

2.2 Molecular Formula

C19H19Cl2N5OS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
436.4 g/mol
Property Name
XLogP3-AA
Property Value
4.3
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
435.0687368 g/mol
Property Name
Monoisotopic Mass
Property Value
435.0687368 g/mol
Property Name
Topological Polar Surface Area
Property Value
98 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
511
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