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CID 44913818

PubChem CID
44913818
Structure
CID 44913818_small.png
Molecular Formula
Status
Non-live
Molecular Weight
502.7 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44913818.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[[4-(2-methoxyphenyl)-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide

2.1.2 InChI

InChI=1S/C29H34N4O2S/c1-19(23-8-4-3-5-9-23)36-28-32-31-26(33(28)24-10-6-7-11-25(24)35-2)18-30-27(34)29-15-20-12-21(16-29)14-22(13-20)17-29/h3-11,19-22H,12-18H2,1-2H3,(H,30,34)

2.1.3 InChIKey

OWOUDYNWRHQNLZ-UHFFFAOYSA-N

2.1.4 SMILES

CC(C1=CC=CC=C1)SC2=NN=C(N2C3=CC=CC=C3OC)CNC(=O)C45CC6CC(C4)CC(C6)C5

2.2 Molecular Formula

C29H34N4O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
502.7 g/mol
Property Name
XLogP3-AA
Property Value
5.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
502.24024751 g/mol
Property Name
Monoisotopic Mass
Property Value
502.24024751 g/mol
Property Name
Topological Polar Surface Area
Property Value
94.3 A^2
Property Name
Heavy Atom Count
Property Value
36
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
733
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
1
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