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CID 45009385

PubChem CID
45009385
Structure
CID 45009385_small.png
Molecular Formula
Status
Non-live
Molecular Weight
505.7 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45009385.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-ethyl-5-methyl-1,3-thiazol-2-yl)propanamide

2.1.2 InChI

InChI=1S/C27H31N5OS2/c1-7-22-17(2)34-25(28-22)29-24(33)18(3)35-26-31-30-23(32(26)21-11-9-8-10-12-21)19-13-15-20(16-14-19)27(4,5)6/h8-16,18H,7H2,1-6H3,(H,28,29,33)

2.1.3 InChIKey

CFGCGSVECOCRJO-UHFFFAOYSA-N

2.1.4 SMILES

CCC1=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

C27H31N5OS2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
505.7 g/mol
Property Name
XLogP3-AA
Property Value
7.2
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
8
Property Name
Exact Mass
Property Value
505.19700298 g/mol
Property Name
Monoisotopic Mass
Property Value
505.19700298 g/mol
Property Name
Topological Polar Surface Area
Property Value
126 A^2
Property Name
Heavy Atom Count
Property Value
35
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
690
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