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CID 45362938

PubChem CID
45362938
Structure
CID 45362938_small.png
Molecular Formula
Status
Non-live
Molecular Weight
466.6 g/mol
Dates
  • Create:
    2010-05-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45362938.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-(2,3-dimethylphenyl)acetamide

2.1.2 InChI

InChI=1S/C24H26N4O4S/c1-15-5-3-7-19(16(15)2)25-22(29)13-33-24-27-26-23(28(24)12-18-6-4-10-30-18)17-8-9-20-21(11-17)32-14-31-20/h3,5,7-9,11,18H,4,6,10,12-14H2,1-2H3,(H,25,29)

2.1.3 InChIKey

RAGVTAOVNLJEJX-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(C(=CC=C1)NC(=O)CSC2=NN=C(N2CC3CCCO3)C4=CC5=C(C=C4)OCO5)C

2.2 Molecular Formula

C24H26N4O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
466.6 g/mol
Property Name
XLogP3-AA
Property Value
3.7
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
466.16747650 g/mol
Property Name
Monoisotopic Mass
Property Value
466.16747650 g/mol
Property Name
Topological Polar Surface Area
Property Value
113 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
672
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