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CID 51216472

PubChem CID
51216472
Structure
CID 51216472_small.png
Molecular Formula
Status
Non-live
Molecular Weight
387.4 g/mol
Dates
  • Create:
    2011-05-03

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51216472.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(1-cyclopropylethyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide

2.1.2 InChI

InChI=1S/C15H16F3N5O2S/c1-9(10-2-3-10)19-13(24)8-26-14-20-21-22-23(14)11-4-6-12(7-5-11)25-15(16,17)18/h4-7,9-10H,2-3,8H2,1H3,(H,19,24)

2.1.3 InChIKey

CLYZWFRATTZVNT-UHFFFAOYSA-N

2.1.4 SMILES

CC(C1CC1)NC(=O)CSC2=NN=NN2C3=CC=C(C=C3)OC(F)(F)F

2.2 Molecular Formula

C15H16F3N5O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
387.4 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
9
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
387.09768043 g/mol
Property Name
Monoisotopic Mass
Property Value
387.09768043 g/mol
Property Name
Topological Polar Surface Area
Property Value
107 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
486
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