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CID 51861198

PubChem CID
51861198
Structure
CID 51861198_small.png
Molecular Formula
Status
Non-live
Molecular Weight
363.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51861198.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide

2.1.2 InChI

InChI=1S/C17H25N5O2S/c1-12(2)13(3)19-15(23)11-25-17-21-20-16(22(17)9-10-24-4)14-5-7-18-8-6-14/h5-8,12-13H,9-11H2,1-4H3,(H,19,23)/t13-/m1/s1

2.1.3 InChIKey

FUZYIWXEUJVODG-CYBMUJFWSA-N

2.1.4 SMILES

C[C@H](C(C)C)NC(=O)CSC1=NN=C(N1CCOC)C2=CC=NC=C2

2.2 Molecular Formula

C17H25N5O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
363.5 g/mol
Property Name
XLogP3-AA
Property Value
1.8
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
9
Property Name
Exact Mass
Property Value
363.17289623 g/mol
Property Name
Monoisotopic Mass
Property Value
363.17289623 g/mol
Property Name
Topological Polar Surface Area
Property Value
107 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
406
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