An official website of the United States government

CID 51466607

PubChem CID
51466607
Structure
CID 51466607_small.png
Molecular Formula
Status
Non-live
Molecular Weight
428.6 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51466607.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C21H21FN4OS2/c1-13(20(27)23-17-9-5-6-10-18(17)28-2)29-21-25-24-19(26(21)14-11-12-14)15-7-3-4-8-16(15)22/h3-10,13-14H,11-12H2,1-2H3,(H,23,27)/t13-/m0/s1

2.1.3 InChIKey

YRMCGWOBAYNZRX-ZDUSSCGKSA-N

2.1.4 SMILES

C[C@@H](C(=O)NC1=CC=CC=C1SC)SC2=NN=C(N2C3CC3)C4=CC=CC=C4F

2.2 Molecular Formula

C21H21FN4OS2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
428.6 g/mol
Property Name
XLogP3-AA
Property Value
4.3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
428.11408182 g/mol
Property Name
Monoisotopic Mass
Property Value
428.11408182 g/mol
Property Name
Topological Polar Surface Area
Property Value
110 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
567
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