An official website of the United States government

CID 35730849

PubChem CID
35730849
Structure
CID 35730849_small.png
Molecular Formula
Status
Non-live
Molecular Weight
318.2 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 35730849.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-5-ethyl-1H-1,2,4-triazole

2.1.2 InChI

InChI=1S/C12H13Cl2N3OS/c1-2-10-15-12(17-16-10)19-7-6-18-11-8(13)4-3-5-9(11)14/h3-5H,2,6-7H2,1H3,(H,15,16,17)

2.1.3 InChIKey

YWTZGMCNBSTJLB-UHFFFAOYSA-N

2.1.4 SMILES

CCC1=NC(=NN1)SCCOC2=C(C=CC=C2Cl)Cl

2.2 Molecular Formula

C12H13Cl2N3OS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
318.2 g/mol
Property Name
XLogP3-AA
Property Value
4.6
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
317.0156386 g/mol
Property Name
Monoisotopic Mass
Property Value
317.0156386 g/mol
Property Name
Topological Polar Surface Area
Property Value
76.1 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
265
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