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CID 51450056

PubChem CID
51450056
Structure
CID 51450056_small.png
Molecular Formula
Status
Non-live
Molecular Weight
481.0 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51450056.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide

2.1.2 InChI

InChI=1S/C25H25ClN4O2S/c1-17(24(31)27-20-13-12-18-8-3-4-9-19(18)16-20)33-25-29-28-23(30(25)14-7-15-32-2)21-10-5-6-11-22(21)26/h3-6,8-13,16-17H,7,14-15H2,1-2H3,(H,27,31)/t17-/m0/s1

2.1.3 InChIKey

DRXAUABCDTVFGZ-KRWDZBQOSA-N

2.1.4 SMILES

C[C@@H](C(=O)NC1=CC2=CC=CC=C2C=C1)SC3=NN=C(N3CCCOC)C4=CC=CC=C4Cl

2.2 Molecular Formula

C25H25ClN4O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
481.0 g/mol
Property Name
XLogP3-AA
Property Value
5.3
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
9
Property Name
Exact Mass
Property Value
480.1386749 g/mol
Property Name
Monoisotopic Mass
Property Value
480.1386749 g/mol
Property Name
Topological Polar Surface Area
Property Value
94.3 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
629
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