An official website of the United States government

CID 45010583

PubChem CID
45010583
Structure
CID 45010583_small.png
Molecular Formula
Status
Non-live
Molecular Weight
416.5 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45010583.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylbutanamide

2.1.2 InChI

InChI=1S/C24H24N4OS/c1-3-21(23(29)25-20-15-9-13-18-12-7-8-14-19(18)20)30-24-27-26-22(28(24)2)16-17-10-5-4-6-11-17/h4-15,21H,3,16H2,1-2H3,(H,25,29)

2.1.3 InChIKey

ZCPNQSRRRKVISK-UHFFFAOYSA-N

2.1.4 SMILES

CCC(C(=O)NC1=CC=CC2=CC=CC=C21)SC3=NN=C(N3C)CC4=CC=CC=C4

2.2 Molecular Formula

C24H24N4OS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
416.5 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
4
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
416.16708258 g/mol
Property Name
Monoisotopic Mass
Property Value
416.16708258 g/mol
Property Name
Topological Polar Surface Area
Property Value
85.1 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
555
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