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CID 45011811

PubChem CID
45011811
Structure
CID 45011811_small.png
Molecular Formula
Status
Non-live
Molecular Weight
429.6 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45011811.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C21H27N5OS2/c1-12-13(2)28-19(22-12)23-18(27)14(3)29-20-25-24-17(26(20)7)15-8-10-16(11-9-15)21(4,5)6/h8-11,14H,1-7H3,(H,22,23,27)

2.1.3 InChIKey

MZPTZDSWZGTHAL-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(SC(=N1)NC(=O)C(C)SC2=NN=C(N2C)C3=CC=C(C=C3)C(C)(C)C)C

2.2 Molecular Formula

C21H27N5OS2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
429.6 g/mol
Property Name
XLogP3-AA
Property Value
5.1
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
6
Property Name
Exact Mass
Property Value
429.16570285 g/mol
Property Name
Monoisotopic Mass
Property Value
429.16570285 g/mol
Property Name
Topological Polar Surface Area
Property Value
126 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
564
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