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CID 51911098

PubChem CID
51911098
Structure
CID 51911098_small.png
Molecular Formula
Status
Non-live
Molecular Weight
402.0 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51911098.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1R)-1-[4-(4-chlorophenyl)-5-[(2,5-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-dimethylazanium

2.1.2 InChI

InChI=1S/C21H25ClN4S/c1-14-6-7-15(2)17(12-14)13-27-21-24-23-20(16(3)25(4)5)26(21)19-10-8-18(22)9-11-19/h6-12,16H,13H2,1-5H3/p+1/t16-/m1/s1

2.1.3 InChIKey

WLDNIUSEWLIIQL-MRXNPFEDSA-O

2.1.4 SMILES

CC1=CC(=C(C=C1)C)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)[C@@H](C)[NH+](C)C

2.2 Molecular Formula

C21H26ClN4S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
402.0 g/mol
Property Name
XLogP3-AA
Property Value
5.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
401.1566707 g/mol
Property Name
Monoisotopic Mass
Property Value
401.1566707 g/mol
Property Name
Topological Polar Surface Area
Property Value
60.5 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
457
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