An official website of the United States government

CID 45011823

PubChem CID
45011823
Structure
CID 45011823_small.png
Molecular Formula
Status
Non-live
Molecular Weight
399.5 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45011823.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(3,4-dimethoxyphenyl)methyl]-4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole

2.1.2 InChI

InChI=1S/C21H25N3O3S/c1-4-24-20(15-16-10-11-18(25-2)19(14-16)26-3)22-23-21(24)28-13-12-27-17-8-6-5-7-9-17/h5-11,14H,4,12-13,15H2,1-3H3

2.1.3 InChIKey

DTTKZKIOGIJOKW-UHFFFAOYSA-N

2.1.4 SMILES

CCN1C(=NN=C1SCCOC2=CC=CC=C2)CC3=CC(=C(C=C3)OC)OC

2.2 Molecular Formula

C21H25N3O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
399.5 g/mol
Property Name
XLogP3-AA
Property Value
4.1
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
10
Property Name
Exact Mass
Property Value
399.16166284 g/mol
Property Name
Monoisotopic Mass
Property Value
399.16166284 g/mol
Property Name
Topological Polar Surface Area
Property Value
83.7 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
439
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