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CID 28811226

PubChem CID
28811226
Structure
CID 28811226_small.png
Molecular Formula
Status
Non-live
Molecular Weight
274.29 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28811226.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(methoxymethyl)-1-(4-propan-2-ylphenyl)triazole-4-carboxylate

2.1.2 InChI

InChI=1S/C14H17N3O3/c1-9(2)10-4-6-11(7-5-10)17-12(8-20-3)13(14(18)19)15-16-17/h4-7,9H,8H2,1-3H3,(H,18,19)/p-1

2.1.3 InChIKey

XRNKEUFYLIDJBX-UHFFFAOYSA-M

2.1.4 SMILES

CC(C)C1=CC=C(C=C1)N2C(=C(N=N2)C(=O)[O-])COC

2.2 Molecular Formula

C14H16N3O3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
274.29 g/mol
Property Name
XLogP3-AA
Property Value
2.7
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
274.11916638 g/mol
Property Name
Monoisotopic Mass
Property Value
274.11916638 g/mol
Property Name
Topological Polar Surface Area
Property Value
80.1 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
324
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