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CID 2494477

PubChem CID
2494477
Structure
CID 2494477_small.png
Molecular Formula
Status
Non-live
Molecular Weight
418.9 g/mol
Dates
  • Create:
    2005-07-15

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 2494477.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C19H20ClN5O2S/c1-13(23(2)3)18-21-22-19(24(18)16-10-6-15(20)7-11-16)28-12-14-4-8-17(9-5-14)25(26)27/h4-11,13H,12H2,1-3H3/p+1/t13-/m1/s1

2.1.3 InChIKey

QCFRTGLHICYNLN-CYBMUJFWSA-O

2.1.4 SMILES

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

2.2 Molecular Formula

C19H21ClN5O2S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
418.9 g/mol
Property Name
XLogP3-AA
Property Value
4.2
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
418.1104488 g/mol
Property Name
Monoisotopic Mass
Property Value
418.1104488 g/mol
Property Name
Topological Polar Surface Area
Property Value
106 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
507
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