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CID 44773988

PubChem CID
44773988
Structure
CID 44773988_small.png
Molecular Formula
Status
Non-live
Molecular Weight
470.9 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44773988.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[4-[(4-chlorophenyl)methyl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide

2.1.2 InChI

InChI=1S/C23H17ClF2N4OS/c24-17-8-6-15(7-9-17)13-30-22(16-4-2-1-3-5-16)28-29-23(30)32-14-21(31)27-20-11-10-18(25)12-19(20)26/h1-12H,13-14H2,(H,27,31)

2.1.3 InChIKey

KPDZNPHMGSPFCW-UHFFFAOYSA-N

2.1.4 SMILES

C1=CC=C(C=C1)C2=NN=C(N2CC3=CC=C(C=C3)Cl)SCC(=O)NC4=C(C=C(C=C4)F)F

2.2 Molecular Formula

C23H17ClF2N4OS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
470.9 g/mol
Property Name
XLogP3-AA
Property Value
5.3
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
470.0779664 g/mol
Property Name
Monoisotopic Mass
Property Value
470.0779664 g/mol
Property Name
Topological Polar Surface Area
Property Value
85.1 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
607
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