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CID 45018049

PubChem CID
45018049
Structure
CID 45018049_small.png
Molecular Formula
Status
Non-live
Molecular Weight
366.5 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45018049.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[5-(3,4-dimethylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide

2.1.2 InChI

InChI=1S/C20H22N4OS/c1-13-6-5-7-17(10-13)21-18(25)12-26-20-23-22-19(24(20)4)16-9-8-14(2)15(3)11-16/h5-11H,12H2,1-4H3,(H,21,25)

2.1.3 InChIKey

OLSLKSFKOLZOLC-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC(=CC=C1)NC(=O)CSC2=NN=C(N2C)C3=CC(=C(C=C3)C)C

2.2 Molecular Formula

C20H22N4OS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
366.5 g/mol
Property Name
XLogP3-AA
Property Value
3.9
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
5
Property Name
Exact Mass
Property Value
366.15143251 g/mol
Property Name
Monoisotopic Mass
Property Value
366.15143251 g/mol
Property Name
Topological Polar Surface Area
Property Value
85.1 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
477
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