CID 40827515
PubChem CID
40827515
Structure
Molecular Formula
Status
Non-live
Molecular Weight
473.1 g/mol
Dates
- Create:2009-05-30
Chemical Structure Depiction
N-[[5-butylsulfanyl-4-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
InChI=1S/C25H33ClN4OS/c1-3-4-8-32-24-29-28-22(30(24)21-7-5-6-20(26)16(21)2)15-27-23(31)25-12-17-9-18(13-25)11-19(10-17)14-25/h5-7,17-19H,3-4,8-15H2,1-2H3,(H,27,31)
GSCLTXLZMZLBQI-UHFFFAOYSA-N
CCCCSC1=NN=C(N1C2=C(C(=CC=C2)Cl)C)CNC(=O)C34CC5CC(C3)CC(C5)C4
C25H33ClN4OS
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
473.1 g/mol
Property Name
XLogP3-AA
Property Value
5.9
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
8
Property Name
Exact Mass
Property Value
472.2063606 g/mol
Property Name
Monoisotopic Mass
Property Value
472.2063606 g/mol
Property Name
Topological Polar Surface Area
Property Value
85.1 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
637
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