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CID 51235109

PubChem CID
51235109
Structure
CID 51235109_small.png
Molecular Formula
Status
Non-live
Molecular Weight
389.4 g/mol
Dates
  • Create:
    2011-05-03

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51235109.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide

2.1.2 InChI

InChI=1S/C17H19N5O4S/c1-10(16(23)19-11-6-7-12(24-2)14(9-11)25-3)27-17-21-20-15(22(17)18)13-5-4-8-26-13/h4-10H,18H2,1-3H3,(H,19,23)

2.1.3 InChIKey

SRTNSSZPWOQZCL-UHFFFAOYSA-N

2.1.4 SMILES

CC(C(=O)NC1=CC(=C(C=C1)OC)OC)SC2=NN=C(N2N)C3=CC=CO3

2.2 Molecular Formula

C17H19N5O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
389.4 g/mol
Property Name
XLogP3-AA
Property Value
2
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
389.11577528 g/mol
Property Name
Monoisotopic Mass
Property Value
389.11577528 g/mol
Property Name
Topological Polar Surface Area
Property Value
143 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
502
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