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CID 51218238

PubChem CID
51218238
Structure
CID 51218238_small.png
Molecular Formula
Status
Non-live
Molecular Weight
385.4 g/mol
Dates
  • Create:
    2011-05-03

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51218238.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide

2.1.2 InChI

InChI=1S/C18H19N5O3S/c1-3-23-16(14-9-6-10-26-14)21-22-18(23)27-11-15(24)20-13-8-5-4-7-12(13)17(25)19-2/h4-10H,3,11H2,1-2H3,(H,19,25)(H,20,24)

2.1.3 InChIKey

WEGHYHYEWFCYNT-UHFFFAOYSA-N

2.1.4 SMILES

CCN1C(=NN=C1SCC(=O)NC2=CC=CC=C2C(=O)NC)C3=CC=CO3

2.2 Molecular Formula

C18H19N5O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
385.4 g/mol
Property Name
XLogP3-AA
Property Value
2.1
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
385.12086066 g/mol
Property Name
Monoisotopic Mass
Property Value
385.12086066 g/mol
Property Name
Topological Polar Surface Area
Property Value
127 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
523
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
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