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CID 26479512

PubChem CID
26479512
Structure
CID 26479512_small.png
Molecular Formula
Status
Non-live
Molecular Weight
459.0 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 26479512.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(3-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

2.1.2 InChI

InChI=1S/C22H23ClN4O3S/c1-29-18-9-7-15(8-10-18)21-25-26-22(27(21)13-19-6-3-11-30-19)31-14-20(28)24-17-5-2-4-16(23)12-17/h2,4-5,7-10,12,19H,3,6,11,13-14H2,1H3,(H,24,28)/t19-/m0/s1

2.1.3 InChIKey

UPGMFXDOUUJSQM-IBGZPJMESA-N

2.1.4 SMILES

COC1=CC=C(C=C1)C2=NN=C(N2C[C@@H]3CCCO3)SCC(=O)NC4=CC(=CC=C4)Cl

2.2 Molecular Formula

C22H23ClN4O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
459.0 g/mol
Property Name
XLogP3-AA
Property Value
3.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
458.1179395 g/mol
Property Name
Monoisotopic Mass
Property Value
458.1179395 g/mol
Property Name
Topological Polar Surface Area
Property Value
104 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
581
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