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CID 45019282

PubChem CID
45019282
Structure
CID 45019282_small.png
Molecular Formula
Status
Non-live
Molecular Weight
491.7 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45019282.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide

2.1.2 InChI

InChI=1S/C26H29N5OS2/c1-16-17(2)33-24(27-16)28-23(32)18(3)34-25-30-29-22(31(25)21-10-8-7-9-11-21)19-12-14-20(15-13-19)26(4,5)6/h7-15,18H,1-6H3,(H,27,28,32)

2.1.3 InChIKey

DHNFDGUCVUYAFR-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(SC(=N1)NC(=O)C(C)SC2=NN=C(N2C3=CC=CC=C3)C4=CC=C(C=C4)C(C)(C)C)C

2.2 Molecular Formula

C26H29N5OS2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
491.7 g/mol
Property Name
XLogP3-AA
Property Value
6.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
491.18135291 g/mol
Property Name
Monoisotopic Mass
Property Value
491.18135291 g/mol
Property Name
Topological Polar Surface Area
Property Value
126 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
675
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