CID 45013493
PubChem CID
45013493
Structure
Molecular Formula
Status
Non-live
Molecular Weight
452.8 g/mol
Dates
- Create:2010-03-26
Chemical Structure Depiction
3-(4-chlorophenyl)-4-cyclohexyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole
InChI=1S/C21H20Cl3N3S/c22-16-9-6-14(7-10-16)20-25-26-21(27(20)18-4-2-1-3-5-18)28-13-15-8-11-17(23)12-19(15)24/h6-12,18H,1-5,13H2
IDZMPRSWJATNNK-UHFFFAOYSA-N
C1CCC(CC1)N2C(=NN=C2SCC3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl
C21H20Cl3N3S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
452.8 g/mol
Property Name
XLogP3-AA
Property Value
7
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
451.044352 g/mol
Property Name
Monoisotopic Mass
Property Value
451.044352 g/mol
Property Name
Topological Polar Surface Area
Property Value
56 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
486
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