An official website of the United States government

CID 51453153

PubChem CID
51453153
Structure
CID 51453153_small.png
Molecular Formula
Status
Non-live
Molecular Weight
452.8 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51453153.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C19H20BrClN4S/c1-13(24(2)3)18-22-23-19(25(18)17-10-8-16(21)9-11-17)26-12-14-4-6-15(20)7-5-14/h4-11,13H,12H2,1-3H3/p+1/t13-/m0/s1

2.1.3 InChIKey

IUGOMMVNUMXVRJ-ZDUSSCGKSA-O

2.1.4 SMILES

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

2.2 Molecular Formula

C19H21BrClN4S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
452.8 g/mol
Property Name
XLogP3-AA
Property Value
5
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
451.03588 g/mol
Property Name
Monoisotopic Mass
Property Value
451.03588 g/mol
Property Name
Topological Polar Surface Area
Property Value
60.5 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
428
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