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CID 45017928

PubChem CID
45017928
Structure
CID 45017928_small.png
Molecular Formula
Status
Non-live
Molecular Weight
433.5 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45017928.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(4-methoxy-3-nitrophenyl)-2-[[5-(morpholin-4-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

2.1.2 InChI

InChI=1S/C19H23N5O5S/c1-3-6-23-18(12-22-7-9-29-10-8-22)20-21-19(23)30-13-16(25)14-4-5-17(28-2)15(11-14)24(26)27/h3-5,11H,1,6-10,12-13H2,2H3

2.1.3 InChIKey

UVQVJSNLMVVQHM-UHFFFAOYSA-N

2.1.4 SMILES

COC1=C(C=C(C=C1)C(=O)CSC2=NN=C(N2CC=C)CN3CCOCC3)[N+](=O)[O-]

2.2 Molecular Formula

C19H23N5O5S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
433.5 g/mol
Property Name
XLogP3-AA
Property Value
1.7
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
433.14199002 g/mol
Property Name
Monoisotopic Mass
Property Value
433.14199002 g/mol
Property Name
Topological Polar Surface Area
Property Value
141 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
600
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