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CID 2648890

PubChem CID
2648890
Structure
CID 2648890_small.png
Molecular Formula
Status
Non-live
Molecular Weight
389.9 g/mol
Dates
  • Create:
    2005-07-16

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 2648890.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone

2.1.2 InChI

InChI=1S/C18H16ClN3O3S/c1-2-22-17(11-3-5-12(19)6-4-11)20-21-18(22)26-10-16(25)14-8-7-13(23)9-15(14)24/h3-9,23-24H,2,10H2,1H3

2.1.3 InChIKey

PJTHGUIKDUBLLA-UHFFFAOYSA-N

2.1.4 SMILES

CCN1C(=NN=C1SCC(=O)C2=C(C=C(C=C2)O)O)C3=CC=C(C=C3)Cl

2.2 Molecular Formula

C18H16ClN3O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
389.9 g/mol
Property Name
XLogP3-AA
Property Value
4.1
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
389.0600902 g/mol
Property Name
Monoisotopic Mass
Property Value
389.0600902 g/mol
Property Name
Topological Polar Surface Area
Property Value
114 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
479
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