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CID 40496066

PubChem CID
40496066
Structure
CID 40496066_small.png
Molecular Formula
Status
Non-live
Molecular Weight
409.5 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40496066.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide

2.1.2 InChI

InChI=1S/C20H19N5O3S/c1-13(19(26)21-16-9-5-6-10-17(16)25(27)28)29-20-23-22-18(14-11-12-14)24(20)15-7-3-2-4-8-15/h2-10,13-14H,11-12H2,1H3,(H,21,26)/t13-/m0/s1

2.1.3 InChIKey

LDPAZNZRSBZVNX-ZDUSSCGKSA-N

2.1.4 SMILES

C[C@@H](C(=O)NC1=CC=CC=C1[N+](=O)[O-])SC2=NN=C(N2C3=CC=CC=C3)C4CC4

2.2 Molecular Formula

C20H19N5O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
409.5 g/mol
Property Name
XLogP3-AA
Property Value
4.2
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
6
Property Name
Exact Mass
Property Value
409.12086066 g/mol
Property Name
Monoisotopic Mass
Property Value
409.12086066 g/mol
Property Name
Topological Polar Surface Area
Property Value
131 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
593
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