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CID 45014859

PubChem CID
45014859
Structure
CID 45014859_small.png
Molecular Formula
Status
Non-live
Molecular Weight
397.5 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45014859.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(2-hydroxyphenyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

2.1.2 InChI

InChI=1S/C20H23N5O2S/c1-13(2)12-25-18(15-8-10-21-11-9-15)23-24-20(25)28-14(3)19(27)22-16-6-4-5-7-17(16)26/h4-11,13-14,26H,12H2,1-3H3,(H,22,27)

2.1.3 InChIKey

HPKJAAFBFPLGMA-UHFFFAOYSA-N

2.1.4 SMILES

CC(C)CN1C(=NN=C1SC(C)C(=O)NC2=CC=CC=C2O)C3=CC=NC=C3

2.2 Molecular Formula

C20H23N5O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
397.5 g/mol
Property Name
XLogP3-AA
Property Value
3.1
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
397.15724617 g/mol
Property Name
Monoisotopic Mass
Property Value
397.15724617 g/mol
Property Name
Topological Polar Surface Area
Property Value
118 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
503
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