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CID 51411463

PubChem CID
51411463
Structure
CID 51411463_small.png
Molecular Formula
Status
Non-live
Molecular Weight
373.9 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51411463.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S)-1-[5-benzylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium

2.1.2 InChI

InChI=1S/C19H21ClN4S/c1-14(23(2)3)18-21-22-19(25-13-15-7-5-4-6-8-15)24(18)17-11-9-16(20)10-12-17/h4-12,14H,13H2,1-3H3/p+1/t14-/m0/s1

2.1.3 InChIKey

JBSTZBMKMSBCGM-AWEZNQCLSA-O

2.1.4 SMILES

C[C@@H](C1=NN=C(N1C2=CC=C(C=C2)Cl)SCC3=CC=CC=C3)[NH+](C)C

2.2 Molecular Formula

C19H22ClN4S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
373.9 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
3
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
373.1253706 g/mol
Property Name
Monoisotopic Mass
Property Value
373.1253706 g/mol
Property Name
Topological Polar Surface Area
Property Value
60.5 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
397
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