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CID 39066166

PubChem CID
39066166
Structure
CID 39066166_small.png
Molecular Formula
Status
Non-live
Molecular Weight
435.5 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39066166.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 5-[(1R)-1-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate

2.1.2 InChI

InChI=1S/C23H21N3O4S/c1-15(19-12-13-20(30-19)22(27)29-3)31-23-25-24-21(16-8-7-11-18(14-16)28-2)26(23)17-9-5-4-6-10-17/h4-15H,1-3H3/t15-/m1/s1

2.1.3 InChIKey

URWFOXBTXCWCJP-OAHLLOKOSA-N

2.1.4 SMILES

C[C@H](C1=CC=C(O1)C(=O)OC)SC2=NN=C(N2C3=CC=CC=C3)C4=CC(=CC=C4)OC

2.2 Molecular Formula

C23H21N3O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
435.5 g/mol
Property Name
XLogP3-AA
Property Value
4.7
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
435.12527733 g/mol
Property Name
Monoisotopic Mass
Property Value
435.12527733 g/mol
Property Name
Topological Polar Surface Area
Property Value
105 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
591
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