An official website of the United States government

CID 52874494

PubChem CID
52874494
Structure
CID 52874494_small.png
Molecular Formula
Status
Non-live
Molecular Weight
400.6 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 52874494.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]butanamide

2.1.2 InChI

InChI=1S/C22H32N4OS/c1-5-18(19(23)27)28-21-25-24-20(26(21)17-9-7-6-8-10-17)15-11-13-16(14-12-15)22(2,3)4/h11-14,17-18H,5-10H2,1-4H3,(H2,23,27)/t18-/m0/s1

2.1.3 InChIKey

ZIJHFJYOYDEHDZ-SFHVURJKSA-N

2.1.4 SMILES

CC[C@@H](C(=O)N)SC1=NN=C(N1C2CCCCC2)C3=CC=C(C=C3)C(C)(C)C

2.2 Molecular Formula

C22H32N4OS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
400.6 g/mol
Property Name
XLogP3-AA
Property Value
5.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
400.22968283 g/mol
Property Name
Monoisotopic Mass
Property Value
400.22968283 g/mol
Property Name
Topological Polar Surface Area
Property Value
99.1 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
509
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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