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CID 45362928

PubChem CID
45362928
Structure
CID 45362928_small.png
Molecular Formula
Status
Non-live
Molecular Weight
472.9 g/mol
Dates
  • Create:
    2010-05-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45362928.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[5-(1,3-benzodioxol-5-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide

2.1.2 InChI

InChI=1S/C22H21ClN4O4S/c23-15-3-1-4-16(10-15)24-20(28)12-32-22-26-25-21(27(22)11-17-5-2-8-29-17)14-6-7-18-19(9-14)31-13-30-18/h1,3-4,6-7,9-10,17H,2,5,8,11-13H2,(H,24,28)

2.1.3 InChIKey

HHNFAOUOXWBBTA-UHFFFAOYSA-N

2.1.4 SMILES

C1CC(OC1)CN2C(=NN=C2SCC(=O)NC3=CC(=CC=C3)Cl)C4=CC5=C(C=C4)OCO5

2.2 Molecular Formula

C22H21ClN4O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
472.9 g/mol
Property Name
XLogP3-AA
Property Value
3.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
472.0972040 g/mol
Property Name
Monoisotopic Mass
Property Value
472.0972040 g/mol
Property Name
Topological Polar Surface Area
Property Value
113 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
649
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
1
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