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CID 39065866

PubChem CID
39065866
Structure
CID 39065866_small.png
Molecular Formula
Status
Non-live
Molecular Weight
449.5 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39065866.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C24H23N3O4S/c1-15-9-11-17(12-10-15)27-22(18-7-5-6-8-20(18)29-3)25-26-24(27)32-16(2)19-13-14-21(31-19)23(28)30-4/h5-14,16H,1-4H3/t16-/m1/s1

2.1.3 InChIKey

NSYQMAVMGPAUKP-MRXNPFEDSA-N

2.1.4 SMILES

CC1=CC=C(C=C1)N2C(=NN=C2S[C@H](C)C3=CC=C(O3)C(=O)OC)C4=CC=CC=C4OC

2.2 Molecular Formula

C24H23N3O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
449.5 g/mol
Property Name
XLogP3-AA
Property Value
5.1
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
449.14092740 g/mol
Property Name
Monoisotopic Mass
Property Value
449.14092740 g/mol
Property Name
Topological Polar Surface Area
Property Value
105 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
618
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