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CID 30553022

PubChem CID
30553022
Structure
CID 30553022_small.png
Molecular Formula
Status
Non-live
Molecular Weight
415.5 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 30553022.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide

2.1.2 InChI

InChI=1S/C20H22FN5O2S/c1-12(14-8-10-15(21)11-9-14)23-19(27)13(2)29-20-25-24-18(26(20)22)16-6-4-5-7-17(16)28-3/h4-13H,22H2,1-3H3,(H,23,27)/t12-,13+/m0/s1

2.1.3 InChIKey

UJNRIQWNKIKALG-QWHCGFSZSA-N

2.1.4 SMILES

C[C@@H](C1=CC=C(C=C1)F)NC(=O)[C@@H](C)SC2=NN=C(N2N)C3=CC=CC=C3OC

2.2 Molecular Formula

C20H22FN5O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
415.5 g/mol
Property Name
XLogP3-AA
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
415.14782430 g/mol
Property Name
Monoisotopic Mass
Property Value
415.14782430 g/mol
Property Name
Topological Polar Surface Area
Property Value
120 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
537
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
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