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CID 2604294

PubChem CID
2604294
Structure
CID 2604294_small.png
Molecular Formula
Status
Non-live
Molecular Weight
457.5 g/mol
Dates
  • Create:
    2005-07-16

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 2604294.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-N-(3-acetylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

2.1.2 InChI

InChI=1S/C25H23N5O2S/c1-16-8-4-5-12-22(16)30-23(20-10-7-13-26-15-20)28-29-25(30)33-18(3)24(32)27-21-11-6-9-19(14-21)17(2)31/h4-15,18H,1-3H3,(H,27,32)/t18-/m1/s1

2.1.3 InChIKey

ZWZWACXANDNGEF-GOSISDBHSA-N

2.1.4 SMILES

CC1=CC=CC=C1N2C(=NN=C2S[C@H](C)C(=O)NC3=CC=CC(=C3)C(=O)C)C4=CN=CC=C4

2.2 Molecular Formula

C25H23N5O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
457.5 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
6
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
457.15724617 g/mol
Property Name
Monoisotopic Mass
Property Value
457.15724617 g/mol
Property Name
Topological Polar Surface Area
Property Value
115 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
679
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