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CID 29331278

PubChem CID
29331278
Structure
CID 29331278_small.png
Molecular Formula
Status
Non-live
Molecular Weight
430.5 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29331278.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide

2.1.2 InChI

InChI=1S/C20H22N4O5S/c1-26-14-7-5-12(6-8-14)19-22-20(24-23-19)30-11-17(25)21-13-9-15(27-2)18(29-4)16(10-13)28-3/h5-10H,11H2,1-4H3,(H,21,25)(H,22,23,24)

2.1.3 InChIKey

ZHCGGQSTJBCLTB-UHFFFAOYSA-N

2.1.4 SMILES

COC1=CC=C(C=C1)C2=NC(=NN2)SCC(=O)NC3=CC(=C(C(=C3)OC)OC)OC

2.2 Molecular Formula

C20H22N4O5S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
430.5 g/mol
Property Name
XLogP3-AA
Property Value
3.3
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
430.13109099 g/mol
Property Name
Monoisotopic Mass
Property Value
430.13109099 g/mol
Property Name
Topological Polar Surface Area
Property Value
133 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
523
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
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