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CID 40827515

PubChem CID
40827515
Structure
CID 40827515_small.png
Molecular Formula
Status
Non-live
Molecular Weight
473.1 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40827515.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[[5-butylsulfanyl-4-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide

2.1.2 InChI

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)

2.1.3 InChIKey

GSCLTXLZMZLBQI-UHFFFAOYSA-N

2.1.4 SMILES

CCCCSC1=NN=C(N1C2=C(C(=CC=C2)Cl)C)CNC(=O)C34CC5CC(C3)CC(C5)C4

2.2 Molecular Formula

C25H33ClN4OS

3 Chemical and Physical Properties

3.1 Computed Properties

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

5 Information Sources

CONTENTS