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CID 45013149

PubChem CID
45013149
Structure
CID 45013149_small.png
Molecular Formula
Status
Non-live
Molecular Weight
367.5 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45013149.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-cyclohexyl-3-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole

2.1.2 InChI

InChI=1S/C21H22FN3S/c22-19-14-8-7-11-17(19)15-26-21-24-23-20(16-9-3-1-4-10-16)25(21)18-12-5-2-6-13-18/h1,3-4,7-11,14,18H,2,5-6,12-13,15H2

2.1.3 InChIKey

QQIOCSZPXCFJBB-UHFFFAOYSA-N

2.1.4 SMILES

C1CCC(CC1)N2C(=NN=C2SCC3=CC=CC=C3F)C4=CC=CC=C4

2.2 Molecular Formula

C21H22FN3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
367.5 g/mol
Property Name
XLogP3-AA
Property Value
5.2
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
367.15184705 g/mol
Property Name
Monoisotopic Mass
Property Value
367.15184705 g/mol
Property Name
Topological Polar Surface Area
Property Value
56 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
425
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
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