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CID 45013150

PubChem CID
45013150
Structure
CID 45013150_small.png
Molecular Formula
Status
Non-live
Molecular Weight
427.5 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45013150.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide

2.1.2 InChI

InChI=1S/C20H21N5O4S/c1-13-4-9-16(17(10-13)25(27)28)21-19(26)12-30-20-23-22-18(24(20)2)11-14-5-7-15(29-3)8-6-14/h4-10H,11-12H2,1-3H3,(H,21,26)

2.1.3 InChIKey

FLCIDXZHFDXFBC-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC(=C(C=C1)NC(=O)CSC2=NN=C(N2C)CC3=CC=C(C=C3)OC)[N+](=O)[O-]

2.2 Molecular Formula

C20H21N5O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
427.5 g/mol
Property Name
XLogP3-AA
Property Value
3.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
427.13142534 g/mol
Property Name
Monoisotopic Mass
Property Value
427.13142534 g/mol
Property Name
Topological Polar Surface Area
Property Value
140 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
584
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