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CID 41802511

PubChem CID
41802511
Structure
CID 41802511_small.png
Molecular Formula
Status
Non-live
Molecular Weight
438.6 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 41802511.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide

2.1.2 InChI

InChI=1S/C24H30N4O2S/c1-17(2)18(3)25-22(29)16-31-24-27-26-23(20-10-12-21(30-4)13-11-20)28(24)15-14-19-8-6-5-7-9-19/h5-13,17-18H,14-16H2,1-4H3,(H,25,29)/t18-/m1/s1

2.1.3 InChIKey

LHVHQVKRTDBYNH-GOSISDBHSA-N

2.1.4 SMILES

C[C@H](C(C)C)NC(=O)CSC1=NN=C(N1CCC2=CC=CC=C2)C3=CC=C(C=C3)OC

2.2 Molecular Formula

C24H30N4O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
438.6 g/mol
Property Name
XLogP3-AA
Property Value
4.9
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
10
Property Name
Exact Mass
Property Value
438.20894739 g/mol
Property Name
Monoisotopic Mass
Property Value
438.20894739 g/mol
Property Name
Topological Polar Surface Area
Property Value
94.3 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
536
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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