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CID 51487667

PubChem CID
51487667
Structure
CID 51487667_small.png
Molecular Formula
Status
Non-live
Molecular Weight
376.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51487667.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(2S)-butan-2-yl]-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

2.1.2 InChI

InChI=1S/C19H28N4O2S/c1-5-7-12-23-18(15-8-10-16(25-4)11-9-15)21-22-19(23)26-13-17(24)20-14(3)6-2/h8-11,14H,5-7,12-13H2,1-4H3,(H,20,24)/t14-/m0/s1

2.1.3 InChIKey

ZYPQDFLQQWPLHA-AWEZNQCLSA-N

2.1.4 SMILES

CCCCN1C(=NN=C1SCC(=O)N[C@@H](C)CC)C2=CC=C(C=C2)OC

2.2 Molecular Formula

C19H28N4O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
376.5 g/mol
Property Name
XLogP3-AA
Property Value
3.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
10
Property Name
Exact Mass
Property Value
376.19329732 g/mol
Property Name
Monoisotopic Mass
Property Value
376.19329732 g/mol
Property Name
Topological Polar Surface Area
Property Value
94.3 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
418
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