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CID 45012378

PubChem CID
45012378
Structure
CID 45012378_small.png
Molecular Formula
Status
Non-live
Molecular Weight
376.5 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45012378.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-cyclohexyl-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

2.1.2 InChI

InChI=1S/C19H25FN4OS/c1-3-24-17(14-8-7-9-15(20)12-14)22-23-19(24)26-13(2)18(25)21-16-10-5-4-6-11-16/h7-9,12-13,16H,3-6,10-11H2,1-2H3,(H,21,25)

2.1.3 InChIKey

CMHMTIPVOZIHPH-UHFFFAOYSA-N

2.1.4 SMILES

CCN1C(=NN=C1SC(C)C(=O)NC2CCCCC2)C3=CC(=CC=C3)F

2.2 Molecular Formula

C19H25FN4OS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
376.5 g/mol
Property Name
XLogP3-AA
Property Value
3.9
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
376.17331077 g/mol
Property Name
Monoisotopic Mass
Property Value
376.17331077 g/mol
Property Name
Topological Polar Surface Area
Property Value
85.1 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
463
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
1
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