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CID 27327358

PubChem CID
27327358
Structure
CID 27327358_small.png
Molecular Formula
Status
Non-live
Molecular Weight
430.9 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 27327358.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-N-(3-chloro-2-methylphenyl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

2.1.2 InChI

InChI=1S/C21H20ClFN4OS/c1-12-16(22)7-5-9-18(12)24-20(28)13(2)29-21-26-25-19(27(21)14-10-11-14)15-6-3-4-8-17(15)23/h3-9,13-14H,10-11H2,1-2H3,(H,24,28)/t13-/m1/s1

2.1.3 InChIKey

GLDFWKWXNLOHBQ-CYBMUJFWSA-N

2.1.4 SMILES

CC1=C(C=CC=C1Cl)NC(=O)[C@@H](C)SC2=NN=C(N2C3CC3)C4=CC=CC=C4F

2.2 Molecular Formula

C21H20ClFN4OS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
430.9 g/mol
Property Name
XLogP3-AA
Property Value
4.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
430.1030383 g/mol
Property Name
Monoisotopic Mass
Property Value
430.1030383 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
583
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