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CID 45010143

PubChem CID
45010143
Structure
CID 45010143_small.png
Molecular Formula
Status
Non-live
Molecular Weight
509.0 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45010143.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(3-chloro-2-methylphenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

2.1.2 InChI

InChI=1S/C26H25ClN4O3S/c1-17-20(27)10-7-11-21(17)28-25(32)16-35-26-30-29-24(31(26)19-8-5-4-6-9-19)15-18-12-13-22(33-2)23(14-18)34-3/h4-14H,15-16H2,1-3H3,(H,28,32)

2.1.3 InChIKey

FXAFKPSSUCRTGV-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(C=CC=C1Cl)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)CC4=CC(=C(C=C4)OC)OC

2.2 Molecular Formula

C26H25ClN4O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
509.0 g/mol
Property Name
XLogP3-AA
Property Value
5.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
508.1335895 g/mol
Property Name
Monoisotopic Mass
Property Value
508.1335895 g/mol
Property Name
Topological Polar Surface Area
Property Value
104 A^2
Property Name
Heavy Atom Count
Property Value
35
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
671
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