An official website of the United States government

CID 29200532

PubChem CID
29200532
Structure
CID 29200532_small.png
Molecular Formula
Status
Non-live
Molecular Weight
432.5 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29200532.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide

2.1.2 InChI

InChI=1S/C21H19F3N4OS/c1-13(19(29)25-16-7-5-6-15(12-16)21(22,23)24)30-20-27-26-18(14-10-11-14)28(20)17-8-3-2-4-9-17/h2-9,12-14H,10-11H2,1H3,(H,25,29)/t13-/m0/s1

2.1.3 InChIKey

IMQNEWBBKNMCCY-ZDUSSCGKSA-N

2.1.4 SMILES

C[C@@H](C(=O)NC1=CC=CC(=C1)C(F)(F)F)SC2=NN=C(N2C3=CC=CC=C3)C4CC4

2.2 Molecular Formula

C21H19F3N4OS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
432.5 g/mol
Property Name
XLogP3-AA
Property Value
4.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
432.12316690 g/mol
Property Name
Monoisotopic Mass
Property Value
432.12316690 g/mol
Property Name
Topological Polar Surface Area
Property Value
85.1 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
597
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