CID 45365067
PubChem CID
45365067
Structure
Molecular Formula
Status
Non-live
Molecular Weight
501.8 g/mol
Dates
- Create:2010-05-14
Chemical Structure Depiction
N-(5-chloro-2,4-dimethoxyphenyl)-2-[[5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
InChI=1S/C20H19Cl3N4O3S/c1-4-27-19(11-5-6-12(21)13(22)7-11)25-26-20(27)31-10-18(28)24-15-8-14(23)16(29-2)9-17(15)30-3/h5-9H,4,10H2,1-3H3,(H,24,28)
FDSYARAPAFVCTC-UHFFFAOYSA-N
CCN1C(=NN=C1SCC(=O)NC2=CC(=C(C=C2OC)OC)Cl)C3=CC(=C(C=C3)Cl)Cl
C20H19Cl3N4O3S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
501.8 g/mol
Property Name
XLogP3-AA
Property Value
5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
500.024345 g/mol
Property Name
Monoisotopic Mass
Property Value
500.024345 g/mol
Property Name
Topological Polar Surface Area
Property Value
104 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
596
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
CONTENTS