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CID 45368003

PubChem CID
45368003
Structure
CID 45368003_small.png
Molecular Formula
Status
Non-live
Molecular Weight
399.3 g/mol
Dates
  • Create:
    2010-05-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45368003.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(5-cyclopropyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dichlorophenyl)methyl]acetamide

2.1.2 InChI

InChI=1S/C17H20Cl2N4OS/c1-2-7-23-16(12-4-5-12)21-22-17(23)25-10-15(24)20-9-11-3-6-13(18)14(19)8-11/h3,6,8,12H,2,4-5,7,9-10H2,1H3,(H,20,24)

2.1.3 InChIKey

UVYOJEYULHXFJG-UHFFFAOYSA-N

2.1.4 SMILES

CCCN1C(=NN=C1SCC(=O)NCC2=CC(=C(C=C2)Cl)Cl)C3CC3

2.2 Molecular Formula

C17H20Cl2N4OS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
399.3 g/mol
Property Name
XLogP3-AA
Property Value
3.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
398.0734878 g/mol
Property Name
Monoisotopic Mass
Property Value
398.0734878 g/mol
Property Name
Topological Polar Surface Area
Property Value
85.1 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
454
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