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CID 28697705

PubChem CID
28697705
Structure
CID 28697705_small.png
Molecular Formula
Status
Non-live
Molecular Weight
424.4 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28697705.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide

2.1.2 InChI

InChI=1S/C19H16F4N4OS/c1-11(17(28)24-13-9-7-12(8-10-13)19(21,22)23)29-18-26-25-16(27(18)2)14-5-3-4-6-15(14)20/h3-11H,1-2H3,(H,24,28)/t11-/m1/s1

2.1.3 InChIKey

ZBRRFTPYSWPFMZ-LLVKDONJSA-N

2.1.4 SMILES

C[C@H](C(=O)NC1=CC=C(C=C1)C(F)(F)F)SC2=NN=C(N2C)C3=CC=CC=C3F

2.2 Molecular Formula

C19H16F4N4OS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
424.4 g/mol
Property Name
XLogP3-AA
Property Value
4.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
424.09809497 g/mol
Property Name
Monoisotopic Mass
Property Value
424.09809497 g/mol
Property Name
Topological Polar Surface Area
Property Value
85.1 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
559
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