CID 35730849
PubChem CID
35730849
Structure
Molecular Formula
Status
Non-live
Molecular Weight
318.2 g/mol
Dates
- Create:2009-05-29
Chemical Structure Depiction
3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-5-ethyl-1H-1,2,4-triazole
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)
YWTZGMCNBSTJLB-UHFFFAOYSA-N
CCC1=NC(=NN1)SCCOC2=C(C=CC=C2Cl)Cl
C12H13Cl2N3OS
Property Name
Property Value
Reference
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
Old substance
Old substance
CONTENTS