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CID 45018497

PubChem CID
45018497
Structure
CID 45018497_small.png
Molecular Formula
Status
Non-live
Molecular Weight
442.5 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45018497.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(4-ethoxy-3-nitrophenyl)-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

2.1.2 InChI

InChI=1S/C21H22N4O5S/c1-4-24-20(15-7-6-8-16(11-15)29-3)22-23-21(24)31-13-18(26)14-9-10-19(30-5-2)17(12-14)25(27)28/h6-12H,4-5,13H2,1-3H3

2.1.3 InChIKey

ONMKBGFHJAEIOU-UHFFFAOYSA-N

2.1.4 SMILES

CCN1C(=NN=C1SCC(=O)C2=CC(=C(C=C2)OCC)[N+](=O)[O-])C3=CC(=CC=C3)OC

2.2 Molecular Formula

C21H22N4O5S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
442.5 g/mol
Property Name
XLogP3-AA
Property Value
3.8
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
442.13109099 g/mol
Property Name
Monoisotopic Mass
Property Value
442.13109099 g/mol
Property Name
Topological Polar Surface Area
Property Value
137 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
607
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